diff --git a/examples/USER/phonon/1-1D-mono/README b/examples/USER/phonon/1-1D-mono/README new file mode 100644 index 0000000000..7d32cd275c --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/README @@ -0,0 +1,40 @@ +This directory illustrates the usage of fix-phonon to calculate the dynamical +matrix as well as phonon dispersion curve for 1 dimensional monoatomic chain. + +The files under this directory: + + 1) data.pos : LAMMPS input file + 2) disp.dat : phonon dispersion data from phonon.bin.1500000 + 3) in.Ana : LAMMPS input file + 4) in.disp : input file to get disp.dat by phana + 5) log.lammps : LAMMPS log file + 6) map.in : LAMMPS input file for fix-phonon + 7) pdisp.eps : phonon dispersion for 1D monoatomic chain, generated by plot.disp + 8) phonon.bin.2000000 : last output binary file by fix-phonon + 9) phonon.log : log file for fix-phonon +10) plot.disp : script to generate phonon dispersion curve (manually created) +11) pdisp.gnuplot : script to generate phonon dispersion curve (auto generated) +12) README : this file + +To run this example, simply: +-> lmp -in in.Ana -screen none + +Once done, one can use the auxiliary analysing code "phana" to obtain "disp.dat" based on +data from phonon.bin.2000000: +-> phana phonon.bin.2000000 < in.disp + +Note: do not worry about the content of in.disp, phana is driven by menu, one can get the + post-processing done by simply following the instructions. + +And then use the gnuplot script file "plot.disp" to generate pdisp.eps: +-> gnuplot plot.disp + +The resultant ``pdisp.eps'' compares the measured phonon dispersion to analytic solutions. + + +NOTE: the binary file provided here might be unreadable on some computers because of + incompatibility between different architectures. + The running of this example needs the molecule package included in lammps. + +Author: Ling-Ti Kong, konglt@sjtu.edu.cn +Nov 2015 diff --git a/examples/USER/phonon/1-1D-mono/data.pos b/examples/USER/phonon/1-1D-mono/data.pos new file mode 100644 index 0000000000..95c663d065 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/data.pos @@ -0,0 +1,57 @@ +16x1x1 (001) layers of simple cubic lattice + + 16 atoms + 16 bonds + + 1 atom types + 1 bond types + + 0.00000000 16.00000000 xlo xhi + -1.00000000 1.00000000 ylo yhi + -0.00010000 0.00010000 zlo zhi + +Atoms + + 1 1 1 0.00000000 0.00000000 0.00000000 + 2 1 1 1.00000000 0.00000000 0.00000000 + 3 1 1 2.00000000 0.00000000 0.00000000 + 4 1 1 3.00000000 0.00000000 0.00000000 + 5 1 1 4.00000000 0.00000000 0.00000000 + 6 1 1 5.00000000 0.00000000 0.00000000 + 7 1 1 6.00000000 0.00000000 0.00000000 + 8 1 1 7.00000000 0.00000000 0.00000000 + 9 1 1 8.00000000 0.00000000 0.00000000 +10 1 1 9.00000000 0.00000000 0.00000000 +11 1 1 10.00000000 0.00000000 0.00000000 +12 1 1 11.00000000 0.00000000 0.00000000 +13 1 1 12.00000000 0.00000000 0.00000000 +14 1 1 13.00000000 0.00000000 0.00000000 +15 1 1 14.00000000 0.00000000 0.00000000 +16 1 1 15.00000000 0.00000000 0.00000000 + +Bonds + + 1 1 1 2 + 2 1 2 3 + 3 1 3 4 + 4 1 4 5 + 5 1 5 6 + 6 1 6 7 + 7 1 7 8 + 8 1 8 9 + 9 1 9 10 +10 1 10 11 +11 1 11 12 +12 1 12 13 +13 1 13 14 +14 1 14 15 +15 1 15 16 +16 1 16 1 + +Bond Coeffs + + 1 0.5 1.0 + +Masses + + 1 1.0 diff --git a/examples/USER/phonon/1-1D-mono/disp.dat b/examples/USER/phonon/1-1D-mono/disp.dat new file mode 100644 index 0000000000..b3fc4eb889 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/disp.dat @@ -0,0 +1,19 @@ +# q qr freq +# 2pi/L 2pi/L sqrt(epsilon/(m.sigma^2)) +-0.5 0 0 0 1.95502 +-0.4375 0 0 0.0625 1.97181 +-0.375 0 0 0.125 1.85313 +-0.3125 0 0 0.1875 1.65209 +-0.25 0 0 0.25 1.39765 +-0.1875 0 0 0.3125 1.12275 +-0.125 0 0 0.375 0.774579 +-0.0625 0 0 0.4375 0.419786 +0 0 0 0.5 0 +0.0625 0 0 0.5625 0.419786 +0.125 0 0 0.625 0.774579 +0.1875 0 0 0.6875 1.12275 +0.25 0 0 0.75 1.39765 +0.3125 0 0 0.8125 1.65209 +0.375 0 0 0.875 1.85313 +0.4375 0 0 0.9375 1.97181 +0.5 0 0 1 1.95502 diff --git a/examples/USER/phonon/1-1D-mono/in.Ana b/examples/USER/phonon/1-1D-mono/in.Ana new file mode 100644 index 0000000000..3752498272 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/in.Ana @@ -0,0 +1,50 @@ +# 3D simple cubic lattice simulation +dimension 2 +boundary p f p + +units lj +atom_style bond +atom_modify sort 0 1. +bond_style harmonic +pair_style none +communicate single cutoff 2.0 + +# geometry +read_data data.pos + +# +neighbor 0.5 nsq +neigh_modify delay 0 check no + +#Langevin random seed +variable r equal 571101 + +#Langevin Temperature +variable t equal 0.005 + +# Langevin Damping variable +variable d equal 0.5 + +# time step +timestep 0.005 + +# Create velocities and equilibrate +compute MyTemp all temp/partial 1 0 0 +velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all set NULL 0.0 0.0 units box +# +fix 1 all langevin $t $t $d $r +fix_modify 1 temp MyTemp +fix 2 all setforce NULL 0. 0. +fix 3 all nve +fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1 +fix_modify 4 temp MyTemp +# +# 1 2 3 4 +thermo_style custom step temp pe etotal +thermo_modify temp MyTemp +thermo 100 + +dump 4 all atom 50000 dump_LJ_ANA.lammpstrj + +run 2000000 diff --git a/examples/USER/phonon/1-1D-mono/in.disp b/examples/USER/phonon/1-1D-mono/in.disp new file mode 100644 index 0000000000..cd5758f421 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/in.disp @@ -0,0 +1,10 @@ +1 +1 +2 +1 +disp.dat +-0.5 0 0 + 0.5 0 0 + 17 +q +0 diff --git a/examples/USER/phonon/1-1D-mono/log.lammps b/examples/USER/phonon/1-1D-mono/log.lammps new file mode 100644 index 0000000000..54a4751e42 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/log.lammps @@ -0,0 +1,20090 @@ +LAMMPS (8 Jul 2013) +# 3D simple cubic lattice simulation +dimension 2 +boundary p f p + +units lj +atom_style bond +atom_modify sort 0 1. +bond_style harmonic +pair_style none +communicate single cutoff 2.0 + +# geometry +read_data data.pos + 1 = max bonds/atom + orthogonal box = (0 -1 -0.0001) to (16 1 0.0001) + 1 by 1 by 1 MPI processor grid + 16 atoms + 16 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + +# +neighbor 0.5 nsq +neigh_modify delay 0 check no + +#Langevin random seed +variable r equal 571101 + +#Langevin Temperature +variable t equal 0.005 + +# Langevin Damping variable +variable d equal 0.5 + +# time step +timestep 0.005 + +# Create velocities and equilibrate +compute MyTemp all temp/partial 1 0 0 +velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all create 0.0050000000000000001041 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all set NULL 0.0 0.0 units box +# +fix 1 all langevin $t $t $d $r +fix 1 all langevin 0.0050000000000000001041 $t $d $r +fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d $r +fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 $r +fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 571101 +fix_modify 1 temp MyTemp +fix 2 all setforce NULL 0. 0. +fix 3 all nve +fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1 +fix_modify 4 temp MyTemp +# +# 1 2 3 4 +thermo_style custom step temp pe etotal +thermo_modify temp MyTemp +thermo 100 + +dump 4 all atom 50000 dump_LJ_ANA.lammpstrj + +run 2000000 +WARNING: Inconsistent image flags (../domain.cpp:600) +Memory usage per processor = 1.91113 Mbytes +Step Temp PotEng TotEng + 0 0.005 0 0.0021875 + 100 0.0062405321 0.00079047106 0.0035207039 + 200 0.0092304515 0.00080173808 0.0048400606 + 300 0.013646466 0.0020481487 0.0080184776 + 400 0.0051573783 0.0023346653 0.0045910183 + 500 0.012385526 0.0018086004 0.007227268 + 600 0.011324462 0.0012866263 0.0062410783 + 700 0.016110053 0.0033107641 0.010358912 + 800 0.014026542 0.0036275249 0.0097641369 + 900 0.0074383755 0.0048480716 0.0081023608 + 1000 0.012510654 0.0051621738 0.010635585 + 1100 0.009581057 0.0078365684 0.012028281 + 1200 0.019527374 0.0066020596 0.015145286 + 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0.0074548035 + 1999100 0.0069623672 0.0031510826 0.0061971182 + 1999200 0.012532061 0.0027434946 0.0082262712 + 1999300 0.011356378 0.0032018588 0.0081702744 + 1999400 0.0092682231 0.0023904077 0.0064452553 + 1999500 0.012979482 0.0023840112 0.0080625344 + 1999600 0.015534428 0.0030298011 0.0098261135 + 1999700 0.0055040515 0.0020895939 0.0044976164 + 1999800 0.007082098 0.0024694227 0.0055678406 + 1999900 0.020574107 0.0021475589 0.011148731 + 2000000 0.010969399 0.0021265976 0.0069257098 +Loop time of 16.5251 on 1 procs for 2000000 steps with 16 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 2.53669 (15.3506) +Neigh time (%) = 1.46181 (8.846) +Comm time (%) = 2.26107 (13.6826) +Outpt time (%) = 0.869653 (5.26262) +Other time (%) = 9.39586 (56.8582) + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 6 +Neighbor list builds = 2000000 +Dangerous builds = 0 diff --git a/examples/USER/phonon/1-1D-mono/map.in b/examples/USER/phonon/1-1D-mono/map.in new file mode 100644 index 0000000000..6260f3e48c --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/map.in @@ -0,0 +1,18 @@ +16 1 1 1 +#l1 l2 l3 k atom_id +0 0 0 0 1 +1 0 0 0 2 +2 0 0 0 3 +3 0 0 0 4 +4 0 0 0 5 +5 0 0 0 6 +6 0 0 0 7 +7 0 0 0 8 +8 0 0 0 9 +9 0 0 0 10 +10 0 0 0 11 +11 0 0 0 12 +12 0 0 0 13 +13 0 0 0 14 +14 0 0 0 15 +15 0 0 0 16 diff --git a/examples/USER/phonon/1-1D-mono/pdisp.eps b/examples/USER/phonon/1-1D-mono/pdisp.eps new file mode 100644 index 0000000000..b46a4956ad --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/pdisp.eps @@ -0,0 +1,801 @@ +%!PS-Adobe-2.0 +%%Title: pdisp.eps +%%Creator: gnuplot 4.6 patchlevel 4 +%%CreationDate: Tue Nov 24 21:25:41 2015 +%%DocumentFonts: (atend) +%%BoundingBox: 50 50 554 770 +%%Orientation: Landscape +%%Pages: (atend) +%%EndComments +%%BeginProlog +/gnudict 256 dict def +gnudict begin +% +% The following true/false flags may be edited by hand if desired. +% The unit line width and grayscale image gamma correction may also be changed. +% +/Color true def +/Blacktext false def +/Solid false def +/Dashlength 1 def +/Landscape true def +/Level1 false def +/Rounded false def +/ClipToBoundingBox false def +/SuppressPDFMark false def +/TransparentPatterns false def +/gnulinewidth 5.000 def +/userlinewidth gnulinewidth def +/Gamma 1.0 def +/BackgroundColor {-1.000 -1.000 -1.000} def +% +/vshift -66 def +/dl1 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul sub dup 0 le { pop 0.01 } if } if +} def +/dl2 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul add } if +} def +/hpt_ 31.5 def +/vpt_ 31.5 def +/hpt hpt_ def +/vpt vpt_ def +/doclip { + ClipToBoundingBox { + newpath 50 50 moveto 554 50 lineto 554 770 lineto 50 770 lineto closepath + clip + } if +} def +% +% Gnuplot Prolog Version 4.6 (September 2012) +% +%/SuppressPDFMark true def +% +/M {moveto} bind def +/L {lineto} bind def +/R {rmoveto} bind def +/V {rlineto} bind def +/N {newpath moveto} bind def +/Z {closepath} bind def +/C {setrgbcolor} bind def +/f {rlineto fill} bind def +/g {setgray} bind def +/Gshow {show} def % May be redefined later in the file to support UTF-8 +/vpt2 vpt 2 mul def +/hpt2 hpt 2 mul def +/Lshow {currentpoint stroke M 0 vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Rshow {currentpoint stroke M dup stringwidth pop neg vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Cshow {currentpoint stroke M dup stringwidth pop -2 div vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/UP {dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def + /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def} def +/DL {Color {setrgbcolor Solid {pop []} if 0 setdash} + {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse} def +/BL {stroke userlinewidth 2 mul setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +/AL {stroke userlinewidth 2 div setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +/UL {dup gnulinewidth mul /userlinewidth exch def + dup 1 lt {pop 1} if 10 mul /udl exch def} def +/PL {stroke userlinewidth setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +3.8 setmiterlimit +% Default Line colors +/LCw {1 1 1} def +/LCb {0 0 0} def +/LCa {0 0 0} def +/LC0 {1 0 0} def +/LC1 {0 1 0} def +/LC2 {0 0 1} def +/LC3 {1 0 1} def +/LC4 {0 1 1} def +/LC5 {1 1 0} def +/LC6 {0 0 0} def +/LC7 {1 0.3 0} def +/LC8 {0.5 0.5 0.5} def +% Default Line Types +/LTw {PL [] 1 setgray} def +/LTb {BL [] LCb DL} def +/LTa {AL [1 udl mul 2 udl mul] 0 setdash LCa setrgbcolor} def +/LT0 {PL [] LC0 DL} def +/LT1 {PL [4 dl1 2 dl2] LC1 DL} def +/LT2 {PL [2 dl1 3 dl2] LC2 DL} def +/LT3 {PL [1 dl1 1.5 dl2] LC3 DL} def +/LT4 {PL [6 dl1 2 dl2 1 dl1 2 dl2] LC4 DL} def +/LT5 {PL [3 dl1 3 dl2 1 dl1 3 dl2] LC5 DL} def +/LT6 {PL [2 dl1 2 dl2 2 dl1 6 dl2] LC6 DL} def +/LT7 {PL [1 dl1 2 dl2 6 dl1 2 dl2 1 dl1 2 dl2] LC7 DL} def +/LT8 {PL [2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 4 dl2] LC8 DL} def +/Pnt {stroke [] 0 setdash gsave 1 setlinecap M 0 0 V stroke grestore} def +/Dia {stroke [] 0 setdash 2 copy vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath stroke + Pnt} def +/Pls {stroke [] 0 setdash vpt sub M 0 vpt2 V + currentpoint stroke M + hpt neg vpt neg R hpt2 0 V stroke + } def +/Box {stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath stroke + Pnt} def +/Crs {stroke [] 0 setdash exch hpt sub exch vpt add M + hpt2 vpt2 neg V currentpoint stroke M + hpt2 neg 0 R hpt2 vpt2 V stroke} def +/TriU {stroke [] 0 setdash 2 copy vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath stroke + Pnt} def +/Star {2 copy Pls Crs} def +/BoxF {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath fill} def +/TriUF {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath fill} def +/TriD {stroke [] 0 setdash 2 copy vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath stroke + Pnt} def +/TriDF {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath fill} def +/DiaF {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath fill} def +/Pent {stroke [] 0 setdash 2 copy gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath stroke grestore Pnt} def +/PentF {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath fill grestore} def +/Circle {stroke [] 0 setdash 2 copy + hpt 0 360 arc stroke Pnt} def +/CircleF {stroke [] 0 setdash hpt 0 360 arc fill} def +/C0 {BL [] 0 setdash 2 copy moveto vpt 90 450 arc} bind def +/C1 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc closepath fill + vpt 0 360 arc closepath} bind def +/C2 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C3 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C4 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 180 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C5 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc + 2 copy moveto + 2 copy vpt 180 270 arc closepath fill + vpt 0 360 arc} bind def +/C6 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C7 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C8 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 270 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C9 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 270 450 arc closepath fill + vpt 0 360 arc closepath} bind def +/C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill + 2 copy moveto + 2 copy vpt 90 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C11 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 180 arc closepath fill + 2 copy moveto + 2 copy vpt 270 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C12 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C13 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc closepath fill + 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C14 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 360 arc closepath fill + vpt 0 360 arc} bind def +/C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto + neg 0 rlineto closepath} bind def +/Square {dup Rec} bind def +/Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def +/S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def +/S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def +/S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def +/S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill + exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def +/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill + Bsquare} bind def +/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill + Bsquare} bind def +/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def +/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def +/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def +/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def +/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def +/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def +/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def +/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def +/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def +/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def +/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def +/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def +/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def +/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def +/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def +/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def +/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def +/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def +/DiaE {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath stroke} def +/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath stroke} def +/TriUE {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath stroke} def +/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath stroke} def +/PentE {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath stroke grestore} def +/CircE {stroke [] 0 setdash + hpt 0 360 arc stroke} def +/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def +/DiaW {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V Opaque stroke} def +/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V Opaque stroke} def +/TriUW {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V Opaque stroke} def +/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V Opaque stroke} def +/PentW {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + Opaque stroke grestore} def +/CircW {stroke [] 0 setdash + hpt 0 360 arc Opaque stroke} def +/BoxFill {gsave Rec 1 setgray fill grestore} def +/Density { + /Fillden exch def + currentrgbcolor + /ColB exch def /ColG exch def /ColR exch def + /ColR ColR Fillden mul Fillden sub 1 add def + /ColG ColG Fillden mul Fillden sub 1 add def + /ColB ColB Fillden mul Fillden sub 1 add def + ColR ColG ColB setrgbcolor} def +/BoxColFill {gsave Rec PolyFill} def +/PolyFill {gsave Density fill grestore grestore} def +/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def +% +% PostScript Level 1 Pattern Fill routine for rectangles +% Usage: x y w h s a XX PatternFill +% x,y = lower left corner of box to be filled +% w,h = width and height of box +% a = angle in degrees between lines and x-axis +% XX = 0/1 for no/yes cross-hatch +% +/PatternFill {gsave /PFa [ 9 2 roll ] def + PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate + PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec + TransparentPatterns {} {gsave 1 setgray fill 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CircleF +4223 1338 CircleF +4597 1929 CircleF +4971 2508 CircleF +5344 2965 CircleF +5718 3388 CircleF +6092 3723 CircleF +6465 3920 CircleF +6839 3892 CircleF +2091 4436 CircleF +% End plot #2 +1.000 UL +LTb +LCb setrgbcolor +860 4799 N +860 640 L +5979 0 V +0 4159 V +-5979 0 V +Z stroke +1.000 UP +1.000 UL +LTb +LCb setrgbcolor +stroke +grestore +end +showpage +%%Trailer +%%DocumentFonts: Symbol Helvetica +%%Pages: 1 diff --git a/examples/USER/phonon/1-1D-mono/pdisp.gnuplot b/examples/USER/phonon/1-1D-mono/pdisp.gnuplot new file mode 100644 index 0000000000..168f46d31b --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/pdisp.gnuplot @@ -0,0 +1,16 @@ +set term post enha colo 20 +set out "pdisp.eps" + +set xlabel "q" +set ylabel "frequency (THz)" + +set xrange [0:1] +set yrange [0:*] + +set grid xtics +# {/Symbol G} will give you letter gamma in the label +set xtics ("" 0, "" 1) + +unset key + +plot "disp.dat" u 4:5 w l lt 1 \ No newline at end of file diff --git a/examples/USER/phonon/1-1D-mono/phonon.bin.2000000 b/examples/USER/phonon/1-1D-mono/phonon.bin.2000000 new file mode 100644 index 0000000000..1e010dcf59 Binary files /dev/null and b/examples/USER/phonon/1-1D-mono/phonon.bin.2000000 differ diff --git a/examples/USER/phonon/1-1D-mono/phonon.log b/examples/USER/phonon/1-1D-mono/phonon.log new file mode 100644 index 0000000000..217f78d810 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/phonon.log @@ -0,0 +1,110 @@ +############################################################ +# group name of the atoms under study : all +# total number of atoms in the group : 16 +# dimension of the system : 1 D +# number of atoms per unit cell : 1 +# dimension of the FFT mesh : 16 x 1 x 1 +# number of wait steps before measurement : 500000 +# frequency of GFC measurement : 10 +# output result after this many measurement: 50000 +# number of processors used by this run : 1 +############################################################ +# mapping information between lattice index and atom id +# nx ny nz nucell +16 1 1 1 +# l1 l2 l3 k atom_id +0 0 0 0 1 +1 0 0 0 2 +2 0 0 0 3 +3 0 0 0 4 +4 0 0 0 5 +5 0 0 0 6 +6 0 0 0 7 +7 0 0 0 8 +8 0 0 0 9 +9 0 0 0 10 +10 0 0 0 11 +11 0 0 0 12 +12 0 0 0 13 +13 0 0 0 14 +14 0 0 0 15 +15 0 0 0 16 +############################################################ +############################################################ +# Current time step : 1000000 +# Total number of measurements : 50000 +# Average temperature of the measurement : 0.00997005 +# Boltzmann constant under current units : 1 +# basis vector A1 = [1 0 0] +# basis vector A2 = [0 2 0] +# basis vector A3 = [0 0 0.0002] +############################################################ +# qx qy qz Phi(q) +0 0 0 0 0 +0.0625 0 0 0.173892 0 +0.125 0 0 0.618508 0 +0.1875 0 0 1.3185 0 +0.25 0 0 1.97829 0 +0.3125 0 0 2.68007 0 +0.375 0 0 3.48369 0 +0.4375 0 0 3.7687 0 +0.5 0 0 3.91763 0 +0.5625 0 0 3.7687 0 +0.625 0 0 3.48369 0 +0.6875 0 0 2.68007 0 +0.75 0 0 1.97829 0 +0.8125 0 0 1.3185 0 +0.875 0 0 0.618508 0 +0.9375 0 0 0.173892 0 +############################################################ +# Current time step : 1500000 +# Total number of measurements : 100000 +# Average temperature of the measurement : 0.00998277 +# Boltzmann constant under current units : 1 +# basis vector A1 = [1 0 0] +# basis vector A2 = [0 2 0] +# basis vector A3 = [0 0 0.0002] +############################################################ +# qx qy qz Phi(q) +0 0 0 0 0 +0.0625 0 0 0.18131 0 +0.125 0 0 0.590425 0 +0.1875 0 0 1.26414 0 +0.25 0 0 1.9715 0 +0.3125 0 0 2.69751 0 +0.375 0 0 3.38809 0 +0.4375 0 0 3.89873 0 +0.5 0 0 3.75589 0 +0.5625 0 0 3.89873 0 +0.625 0 0 3.38809 0 +0.6875 0 0 2.69751 0 +0.75 0 0 1.9715 0 +0.8125 0 0 1.26414 0 +0.875 0 0 0.590425 0 +0.9375 0 0 0.18131 0 +############################################################ +# Current time step : 2000000 +# Total number of measurements : 150000 +# Average temperature of the measurement : 0.00999822 +# Boltzmann constant under current units : 1 +# basis vector A1 = [1 0 0] +# basis vector A2 = [0 2 0] +# basis vector A3 = [0 0 0.0002] +############################################################ +# qx qy qz Phi(q) +0 0 0 0 0 +0.0625 0 0 0.17622 0 +0.125 0 0 0.599973 0 +0.1875 0 0 1.26056 0 +0.25 0 0 1.95344 0 +0.3125 0 0 2.7294 0 +0.375 0 0 3.43409 0 +0.4375 0 0 3.88802 0 +0.5 0 0 3.82208 0 +0.5625 0 0 3.88802 0 +0.625 0 0 3.43409 0 +0.6875 0 0 2.7294 0 +0.75 0 0 1.95344 0 +0.8125 0 0 1.26056 0 +0.875 0 0 0.599973 0 +0.9375 0 0 0.17622 0 diff --git a/examples/USER/phonon/1-1D-mono/plot.disp b/examples/USER/phonon/1-1D-mono/plot.disp new file mode 100644 index 0000000000..15162be8f0 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/plot.disp @@ -0,0 +1,20 @@ +m = 1. +k = 1. + +# analytic solution for 1D monoatomic chain +omega(x) = 2.*sqrt(k/m) * abs(sin(pi*x)) + +set xlabel 'q' +set ylabel '{/Symbol w}' +set xr [-0.5:0.5] +set yr [0:2.5] + +set format y '%.1f' +set term post enha color 20 +set out 'pdisp.eps' +set key top left +set xtics ("-{/Symbol p}/a" -0.5, "{/Symbol G}" 0.0, "{/Symbol p}/a" 0.5) +set samples 101 +set grid xtics lt 9 + +plot omega(x) w l lt 1 lc 3 t 'Theory', 'disp.dat' u 1:5 w p pt 7 ps 1.0 lc 1 t 'MD' diff --git a/examples/USER/phonon/2-1D-diatomic/README b/examples/USER/phonon/2-1D-diatomic/README new file mode 100644 index 0000000000..090762b759 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/README @@ -0,0 +1,38 @@ +This directory illustrates the usage of fix-phonon to calculate the dynamical +matrix as well as phonon dispersion curve for 1 dimensional diatomic chain. + +The files under this directory: + + 1) data.pos : LAMMPS input file + 2) disp.dat : phonon dispersion data from phonon.bin.2000000 + 3) in.Ana : LAMMPS input file + 4) in.disp : input file to get disp.dat by phana + 5) log.lammps : LAMMPS log file + 6) map.in : LAMMPS input file for fix-phonon + 7) pdisp.eps : phonon dispersion for 1D monoatomic chain, generated by plot.disp + 8) phonon.bin.2000000 : last output binary file by fix-phonon + 9) phonon.log : log file for fix-phonon +10) plot.disp : script to generate phonon dispersion curve (manually created) +11) pdisp.gnuplot : script to generate phonon dispersion curve (auto generated) +12) README : this file + + +To run this example, simply: +-> lmp -in in.Ana -screen none + +Once done, one can use the auxiliary analysing code "phana" to obtain "disp.dat" based on +data from phonon.bin.2000000: +-> phana phonon.bin.2000000 < in.disp + +And then use the gnuplot script file "plot.disp" to generate pdisp.eps: +-> gnuplot plot.disp + +The resultant ``pdisp.eps'' compares the measured phonon dispersion to analytic solutions. + + +NOTE: the binary file provided here might be unreadable on some computers because of + incompatibility between different architectures. + The running of this example needs the molecule package included in lammps. + +Author: Ling-Ti Kong, konglt@sjtu.edu.cn +Nov 2015 diff --git a/examples/USER/phonon/2-1D-diatomic/data.pos b/examples/USER/phonon/2-1D-diatomic/data.pos new file mode 100644 index 0000000000..cba35b49c9 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/data.pos @@ -0,0 +1,154 @@ +64x1x1 (001) layers of simple cubic lattice + +64 atoms +64 bonds + + 2 atom types + 1 bond types + + 0.00000000 64.00000000 xlo xhi + 0.00000000 1.00000000 ylo yhi + 0.00000000 1.00000000 zlo zhi + +Atoms + + 1 1 1 0.00000000 0.00000000 0.00000000 + 2 1 2 1.00000000 0.00000000 0.00000000 + 3 1 1 2.00000000 0.00000000 0.00000000 + 4 1 2 3.00000000 0.00000000 0.00000000 + 5 1 1 4.00000000 0.00000000 0.00000000 + 6 1 2 5.00000000 0.00000000 0.00000000 + 7 1 1 6.00000000 0.00000000 0.00000000 + 8 1 2 7.00000000 0.00000000 0.00000000 + 9 1 1 8.00000000 0.00000000 0.00000000 +10 1 2 9.00000000 0.00000000 0.00000000 +11 1 1 10.00000000 0.00000000 0.00000000 +12 1 2 11.00000000 0.00000000 0.00000000 +13 1 1 12.00000000 0.00000000 0.00000000 +14 1 2 13.00000000 0.00000000 0.00000000 +15 1 1 14.00000000 0.00000000 0.00000000 +16 1 2 15.00000000 0.00000000 0.00000000 +17 1 1 16.00000000 0.00000000 0.00000000 +18 1 2 17.00000000 0.00000000 0.00000000 +19 1 1 18.00000000 0.00000000 0.00000000 +20 1 2 19.00000000 0.00000000 0.00000000 +21 1 1 20.00000000 0.00000000 0.00000000 +22 1 2 21.00000000 0.00000000 0.00000000 +23 1 1 22.00000000 0.00000000 0.00000000 +24 1 2 23.00000000 0.00000000 0.00000000 +25 1 1 24.00000000 0.00000000 0.00000000 +26 1 2 25.00000000 0.00000000 0.00000000 +27 1 1 26.00000000 0.00000000 0.00000000 +28 1 2 27.00000000 0.00000000 0.00000000 +29 1 1 28.00000000 0.00000000 0.00000000 +30 1 2 29.00000000 0.00000000 0.00000000 +31 1 1 30.00000000 0.00000000 0.00000000 +32 1 2 31.00000000 0.00000000 0.00000000 +33 1 1 32.00000000 0.00000000 0.00000000 +34 1 2 33.00000000 0.00000000 0.00000000 +35 1 1 34.00000000 0.00000000 0.00000000 +36 1 2 35.00000000 0.00000000 0.00000000 +37 1 1 36.00000000 0.00000000 0.00000000 +38 1 2 37.00000000 0.00000000 0.00000000 +39 1 1 38.00000000 0.00000000 0.00000000 +40 1 2 39.00000000 0.00000000 0.00000000 +41 1 1 40.00000000 0.00000000 0.00000000 +42 1 2 41.00000000 0.00000000 0.00000000 +43 1 1 42.00000000 0.00000000 0.00000000 +44 1 2 43.00000000 0.00000000 0.00000000 +45 1 1 44.00000000 0.00000000 0.00000000 +46 1 2 45.00000000 0.00000000 0.00000000 +47 1 1 46.00000000 0.00000000 0.00000000 +48 1 2 47.00000000 0.00000000 0.00000000 +49 1 1 48.00000000 0.00000000 0.00000000 +50 1 2 49.00000000 0.00000000 0.00000000 +51 1 1 50.00000000 0.00000000 0.00000000 +52 1 2 51.00000000 0.00000000 0.00000000 +53 1 1 52.00000000 0.00000000 0.00000000 +54 1 2 53.00000000 0.00000000 0.00000000 +55 1 1 54.00000000 0.00000000 0.00000000 +56 1 2 55.00000000 0.00000000 0.00000000 +57 1 1 56.00000000 0.00000000 0.00000000 +58 1 2 57.00000000 0.00000000 0.00000000 +59 1 1 58.00000000 0.00000000 0.00000000 +60 1 2 59.00000000 0.00000000 0.00000000 +61 1 1 60.00000000 0.00000000 0.00000000 +62 1 2 61.00000000 0.00000000 0.00000000 +63 1 1 62.00000000 0.00000000 0.00000000 +64 1 2 63.00000000 0.00000000 0.00000000 + +Bonds + + 1 1 1 2 + 2 1 1 64 + 3 1 2 3 + 4 1 3 4 + 5 1 4 5 + 6 1 5 6 + 7 1 6 7 + 8 1 7 8 + 9 1 8 9 +10 1 9 10 +11 1 10 11 +12 1 11 12 +13 1 12 13 +14 1 13 14 +15 1 14 15 +16 1 15 16 +17 1 16 17 +18 1 17 18 +19 1 18 19 +20 1 19 20 +21 1 20 21 +22 1 21 22 +23 1 22 23 +24 1 23 24 +25 1 24 25 +26 1 25 26 +27 1 26 27 +28 1 27 28 +29 1 28 29 +30 1 29 30 +31 1 30 31 +32 1 31 32 +33 1 32 33 +34 1 33 34 +35 1 34 35 +36 1 35 36 +37 1 36 37 +38 1 37 38 +39 1 38 39 +40 1 39 40 +41 1 40 41 +42 1 41 42 +43 1 42 43 +44 1 43 44 +45 1 44 45 +46 1 45 46 +47 1 46 47 +48 1 47 48 +49 1 48 49 +50 1 49 50 +51 1 50 51 +52 1 51 52 +53 1 52 53 +54 1 53 54 +55 1 54 55 +56 1 55 56 +57 1 56 57 +58 1 57 58 +59 1 58 59 +60 1 59 60 +61 1 60 61 +62 1 61 62 +63 1 62 63 +64 1 63 64 + +Bond Coeffs + + 1 0.5 1.0 + +Masses + + 1 1.0 + 2 2.0 diff --git a/examples/USER/phonon/2-1D-diatomic/disp.dat b/examples/USER/phonon/2-1D-diatomic/disp.dat new file mode 100644 index 0000000000..3b05aabb71 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/disp.dat @@ -0,0 +1,35 @@ +# q qr freq +# 2pi/L 2pi/L sqrt(epsilon/(m.sigma^2)) +-0.5 0 0 0 0.984716 1.41168 +-0.46875 0 0 0.03125 1.00625 1.43003 +-0.4375 0 0 0.0625 0.973905 1.43204 +-0.40625 0 0 0.09375 0.943149 1.45641 +-0.375 0 0 0.125 0.874757 1.49529 +-0.34375 0 0 0.15625 0.813743 1.54195 +-0.3125 0 0 0.1875 0.754837 1.55803 +-0.28125 0 0 0.21875 0.68801 1.58621 +-0.25 0 0 0.25 0.625141 1.60413 +-0.21875 0 0 0.28125 0.533761 1.64847 +-0.1875 0 0 0.3125 0.477876 1.6563 +-0.15625 0 0 0.34375 0.396155 1.70947 +-0.125 0 0 0.375 0.312932 1.69833 +-0.09375 0 0 0.40625 0.231091 1.71695 +-0.0625 0 0 0.4375 0.15755 1.72475 +-0.03125 0 0 0.46875 0.0953207 1.74272 +0 0 0 0.5 1.05367e-08 1.72979 +0.03125 0 0 0.53125 0.0953207 1.74272 +0.0625 0 0 0.5625 0.15755 1.72475 +0.09375 0 0 0.59375 0.231091 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+variable r equal 571101 + +#Langevin Temperature +variable t equal 0.005 + +# Langevin Damping variable +variable d equal 0.5 + +# Create velocities and equilibrate +compute MyTemp all temp/partial 1 0 0 +velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all set NULL 0.0 0.0 units box +# +fix 1 all langevin $t $t $d $r +fix_modify 1 temp MyTemp +fix 2 all setforce NULL 0. 0. +fix 3 all nve +fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1 +fix_modify 4 temp MyTemp + +# 1 2 3 4 +thermo_style custom step temp pe etotal +thermo_modify temp MyTemp +thermo 100 + +# +run 2000000 diff --git a/examples/USER/phonon/2-1D-diatomic/in.disp b/examples/USER/phonon/2-1D-diatomic/in.disp new file mode 100644 index 0000000000..d88b04b3b7 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/in.disp @@ -0,0 +1,10 @@ +10 +1 +2 +1 +disp.dat +-0.5 0 0 + 0.5 0 0 +33 +q +0 diff --git a/examples/USER/phonon/2-1D-diatomic/log.lammps b/examples/USER/phonon/2-1D-diatomic/log.lammps new file mode 100644 index 0000000000..b5867bb658 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/log.lammps @@ -0,0 +1,20088 @@ +LAMMPS (23 Sep 2013) +# 3D simple cubic lattice simulation +dimension 2 +boundary p f p + +units lj +atom_style bond +atom_modify sort 0 1. +bond_style harmonic +pair_style none +communicate single cutoff 2.0 + +# geometry +read_data data.pos + 2 = max bonds/atom + orthogonal box = (0 0 0) to (64 1 1) + 1 by 1 by 1 MPI processor grid + 64 atoms + 64 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + +# +neighbor 1.0 nsq +neigh_modify delay 0 check no + +#Langevin random seed +variable r equal 571101 + +#Langevin Temperature +variable t equal 0.005 + +# Langevin Damping variable +variable d equal 0.5 + +# Create velocities and equilibrate +compute MyTemp all temp/partial 1 0 0 +velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all create 0.0050000000000000001041 28711 mom yes rot yes dist gaussian temp MyTemp +velocity all set NULL 0.0 0.0 units box +# +fix 1 all langevin $t $t $d $r +fix 1 all langevin 0.0050000000000000001041 $t $d $r +fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d $r +fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 $r +fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 571101 +fix_modify 1 temp MyTemp +fix 2 all setforce NULL 0. 0. +fix 3 all nve +fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1 +fix_modify 4 temp MyTemp + +# 1 2 3 4 +thermo_style custom step temp pe etotal +thermo_modify temp MyTemp +thermo 100 + +# +run 2000000 +Memory usage per processor = 2.01061 Mbytes +Step Temp PotEng TotEng + 0 0.005 0 0.002421875 + 100 0.0044233185 0.00069227571 0.0028348206 + 200 0.0051557212 0.0012425996 0.003739902 + 300 0.004357315 0.0012750554 0.0033856298 + 400 0.0048269093 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0.0027990632 0.0044639877 + 1999300 0.0048351937 0.0023526277 0.0046946746 + 1999400 0.0057087851 0.0020335116 0.0047987044 + 1999500 0.0033912965 0.0023030393 0.0039456986 + 1999600 0.0054813169 0.0023096891 0.004964702 + 1999700 0.0048389727 0.0021943385 0.0045382159 + 1999800 0.0059277298 0.0020055057 0.0048767498 + 1999900 0.0059290305 0.002299977 0.0051718512 + 2000000 0.0047343315 0.0026625608 0.0049557526 +Loop time of 36.7413 on 1 procs for 2000000 steps with 64 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 6.21948 (16.9278) +Neigh time (%) = 3.63757 (9.9005) +Comm time (%) = 3.27223 (8.90612) +Outpt time (%) = 2.95884 (8.05317) +Other time (%) = 20.6532 (56.2125) + +Nlocal: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 6 +Neighbor list builds = 2000000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/USER/phonon/2-1D-diatomic/map.in b/examples/USER/phonon/2-1D-diatomic/map.in new file mode 100644 index 0000000000..f35452810a --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/map.in @@ -0,0 +1,66 @@ +32 1 1 2 +#l1 l2 l3 k tag +0 0 0 0 1 +0 0 0 1 2 +1 0 0 0 3 +1 0 0 1 4 +2 0 0 0 5 +2 0 0 1 6 +3 0 0 0 7 +3 0 0 1 8 +4 0 0 0 9 +4 0 0 1 10 +5 0 0 0 11 +5 0 0 1 12 +6 0 0 0 13 +6 0 0 1 14 +7 0 0 0 15 +7 0 0 1 16 +8 0 0 0 17 +8 0 0 1 18 +9 0 0 0 19 +9 0 0 1 20 +10 0 0 0 21 +10 0 0 1 22 +11 0 0 0 23 +11 0 0 1 24 +12 0 0 0 25 +12 0 0 1 26 +13 0 0 0 27 +13 0 0 1 28 +14 0 0 0 29 +14 0 0 1 30 +15 0 0 0 31 +15 0 0 1 32 +16 0 0 0 33 +16 0 0 1 34 +17 0 0 0 35 +17 0 0 1 36 +18 0 0 0 37 +18 0 0 1 38 +19 0 0 0 39 +19 0 0 1 40 +20 0 0 0 41 +20 0 0 1 42 +21 0 0 0 43 +21 0 0 1 44 +22 0 0 0 45 +22 0 0 1 46 +23 0 0 0 47 +23 0 0 1 48 +24 0 0 0 49 +24 0 0 1 50 +25 0 0 0 51 +25 0 0 1 52 +26 0 0 0 53 +26 0 0 1 54 +27 0 0 0 55 +27 0 0 1 56 +28 0 0 0 57 +28 0 0 1 58 +29 0 0 0 59 +29 0 0 1 60 +30 0 0 0 61 +30 0 0 1 62 +31 0 0 0 63 +31 0 0 1 64 diff --git a/examples/USER/phonon/2-1D-diatomic/pdisp.eps b/examples/USER/phonon/2-1D-diatomic/pdisp.eps new file mode 100644 index 0000000000..9d02f8619f --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/pdisp.eps @@ -0,0 +1,924 @@ +%!PS-Adobe-2.0 +%%Title: pdisp.eps +%%Creator: gnuplot 4.4 patchlevel 2 +%%CreationDate: Sat Oct 12 14:36:15 2013 +%%DocumentFonts: (atend) +%%BoundingBox: 50 50 554 770 +%%Orientation: Landscape +%%Pages: (atend) +%%EndComments +%%BeginProlog +/gnudict 256 dict def +gnudict begin +% +% The following true/false flags may be edited by hand if desired. +% The unit line width and grayscale image gamma correction may also be changed. +% +/Color true def +/Blacktext false def +/Solid false def +/Dashlength 1 def +/Landscape true def +/Level1 false def +/Rounded false def +/ClipToBoundingBox false def +/TransparentPatterns false def +/gnulinewidth 5.000 def +/userlinewidth gnulinewidth def +/Gamma 1.0 def +% +/vshift -66 def +/dl1 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul sub dup 0 le { pop 0.01 } if } if +} def +/dl2 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul add } if +} def +/hpt_ 31.5 def +/vpt_ 31.5 def +/hpt hpt_ def +/vpt vpt_ def +Level1 {} { +/SDict 10 dict def +systemdict /pdfmark known not { + userdict /pdfmark systemdict /cleartomark get put +} if +SDict begin [ + /Title (pdisp.eps) + /Subject (gnuplot plot) + /Creator (gnuplot 4.4 patchlevel 2) + /Author (konglt) +% /Producer (gnuplot) +% /Keywords () + /CreationDate (Sat Oct 12 14:36:15 2013) + /DOCINFO pdfmark +end +} ifelse +/doclip { + ClipToBoundingBox { + newpath 50 50 moveto 554 50 lineto 554 770 lineto 50 770 lineto closepath + clip + } if +} def +% +% Gnuplot Prolog Version 4.4 (August 2010) +% +%/SuppressPDFMark true def +% +/M {moveto} bind def +/L {lineto} bind def +/R {rmoveto} bind def +/V {rlineto} bind def +/N {newpath moveto} bind def +/Z {closepath} bind def +/C {setrgbcolor} bind def +/f {rlineto fill} bind def +/g {setgray} bind def +/Gshow {show} def % May be redefined later in the file to support UTF-8 +/vpt2 vpt 2 mul def +/hpt2 hpt 2 mul def +/Lshow {currentpoint stroke M 0 vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Rshow {currentpoint stroke M dup stringwidth pop neg vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Cshow {currentpoint stroke M dup stringwidth pop -2 div vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/UP {dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def + /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def} def +/DL {Color {setrgbcolor Solid {pop []} if 0 setdash} + {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse} def +/BL {stroke userlinewidth 2 mul setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +/AL {stroke userlinewidth 2 div setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +/UL {dup gnulinewidth mul /userlinewidth exch def + dup 1 lt {pop 1} if 10 mul /udl exch def} def +/PL {stroke userlinewidth setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +3.8 setmiterlimit +% Default Line colors +/LCw {1 1 1} def +/LCb {0 0 0} def +/LCa {0 0 0} def +/LC0 {1 0 0} def +/LC1 {0 1 0} def +/LC2 {0 0 1} def +/LC3 {1 0 1} def +/LC4 {0 1 1} def +/LC5 {1 1 0} def +/LC6 {0 0 0} def +/LC7 {1 0.3 0} def +/LC8 {0.5 0.5 0.5} def +% Default Line Types +/LTw {PL [] 1 setgray} def +/LTb {BL [] LCb DL} def +/LTa {AL [1 udl mul 2 udl mul] 0 setdash LCa setrgbcolor} def +/LT0 {PL [] LC0 DL} def +/LT1 {PL [4 dl1 2 dl2] LC1 DL} def +/LT2 {PL [2 dl1 3 dl2] LC2 DL} def +/LT3 {PL [1 dl1 1.5 dl2] LC3 DL} def +/LT4 {PL [6 dl1 2 dl2 1 dl1 2 dl2] LC4 DL} def +/LT5 {PL [3 dl1 3 dl2 1 dl1 3 dl2] LC5 DL} def +/LT6 {PL [2 dl1 2 dl2 2 dl1 6 dl2] LC6 DL} def +/LT7 {PL [1 dl1 2 dl2 6 dl1 2 dl2 1 dl1 2 dl2] LC7 DL} def +/LT8 {PL [2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 4 dl2] LC8 DL} def +/Pnt {stroke [] 0 setdash gsave 1 setlinecap M 0 0 V stroke grestore} def +/Dia {stroke [] 0 setdash 2 copy vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath stroke + Pnt} def +/Pls {stroke [] 0 setdash vpt sub M 0 vpt2 V + currentpoint stroke M + hpt neg vpt neg R hpt2 0 V stroke + } def +/Box {stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath stroke + Pnt} def +/Crs {stroke [] 0 setdash exch hpt sub exch vpt add M + hpt2 vpt2 neg V currentpoint stroke M + hpt2 neg 0 R hpt2 vpt2 V stroke} def +/TriU {stroke [] 0 setdash 2 copy vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath stroke + Pnt} def +/Star {2 copy Pls Crs} def +/BoxF {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath fill} def +/TriUF {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath fill} def +/TriD {stroke [] 0 setdash 2 copy vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath stroke + Pnt} def +/TriDF {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath fill} def +/DiaF {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath fill} def +/Pent {stroke [] 0 setdash 2 copy gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath stroke grestore Pnt} def +/PentF {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath fill grestore} def +/Circle {stroke [] 0 setdash 2 copy + hpt 0 360 arc stroke Pnt} def +/CircleF {stroke [] 0 setdash hpt 0 360 arc fill} def +/C0 {BL [] 0 setdash 2 copy moveto vpt 90 450 arc} bind def +/C1 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc closepath fill + vpt 0 360 arc closepath} bind def +/C2 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C3 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C4 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 180 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C5 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc + 2 copy moveto + 2 copy vpt 180 270 arc closepath fill + vpt 0 360 arc} bind def +/C6 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C7 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C8 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 270 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C9 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 270 450 arc closepath fill + vpt 0 360 arc closepath} bind def +/C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill + 2 copy moveto + 2 copy vpt 90 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C11 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 180 arc closepath fill + 2 copy moveto + 2 copy vpt 270 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C12 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C13 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc closepath fill + 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C14 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 360 arc closepath fill + vpt 0 360 arc} bind def +/C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto + neg 0 rlineto closepath} bind def +/Square {dup Rec} bind def +/Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def +/S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def +/S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def +/S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def +/S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill + exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def +/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill + Bsquare} bind def +/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill + Bsquare} bind def +/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def +/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def +/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def +/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def +/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def +/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def +/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def +/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def +/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def +/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def +/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def +/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def +/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def +/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def +/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def +/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def +/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def +/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def +/DiaE {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath stroke} def +/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath stroke} def +/TriUE {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath stroke} def +/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath stroke} def +/PentE {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath stroke grestore} def +/CircE {stroke [] 0 setdash + hpt 0 360 arc stroke} def +/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def +/DiaW {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V Opaque stroke} def +/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V Opaque stroke} def +/TriUW {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V Opaque stroke} def +/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V Opaque stroke} def +/PentW {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + Opaque stroke grestore} def +/CircW {stroke [] 0 setdash + hpt 0 360 arc Opaque stroke} def +/BoxFill {gsave Rec 1 setgray fill grestore} def +/Density { + /Fillden exch def + currentrgbcolor + /ColB exch def /ColG exch def /ColR exch def + /ColR ColR Fillden mul Fillden sub 1 add def + /ColG ColG Fillden mul Fillden sub 1 add def + /ColB ColB Fillden mul Fillden sub 1 add def + ColR ColG ColB setrgbcolor} def +/BoxColFill {gsave Rec PolyFill} def +/PolyFill {gsave Density fill grestore grestore} def +/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def +% +% PostScript Level 1 Pattern Fill routine for rectangles +% Usage: x y w h s a XX PatternFill +% x,y = lower left corner of box to be filled +% w,h = width and height of box +% a = angle in degrees between lines and x-axis +% XX = 0/1 for no/yes cross-hatch +% +/PatternFill {gsave /PFa [ 9 2 roll ] def + PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate + PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec + gsave 1 setgray fill grestore clip + currentlinewidth 0.5 mul setlinewidth + /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def + 0 0 M PFa 5 get rotate PFs -2 div dup translate + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 M 0 PFs V} for + 0 PFa 6 get ne { + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 2 1 roll M PFs 0 V} for + } if + stroke grestore} def +% +/languagelevel where + {pop languagelevel} {1} ifelse + 2 lt + {/InterpretLevel1 true def} + {/InterpretLevel1 Level1 def} + ifelse +% +% PostScript level 2 pattern fill definitions +% +/Level2PatternFill { +/Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} + bind def +/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} +>> matrix makepattern +/Pat1 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke + 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} +>> matrix makepattern +/Pat2 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L + 8 8 L 8 0 L 0 0 L fill} +>> matrix makepattern +/Pat3 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L + 0 12 M 12 0 L stroke} +>> matrix makepattern +/Pat4 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L + 0 -4 M 12 8 L stroke} +>> matrix makepattern +/Pat5 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L + 0 12 M 8 -4 L 4 12 M 10 0 L stroke} +>> matrix makepattern +/Pat6 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L + 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} +>> matrix makepattern +/Pat7 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L + 12 0 M -4 8 L 12 4 M 0 10 L stroke} +>> matrix makepattern +/Pat8 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L + -4 0 M 12 8 L -4 4 M 8 10 L stroke} +>> matrix makepattern +/Pat9 exch def +/Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def +/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def +/Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def +/Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def +/Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def +/Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def +/Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def +} def +% +% +%End of PostScript Level 2 code +% +/PatternBgnd { + TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse +} def +% +% Substitute for Level 2 pattern fill codes with +% grayscale if Level 2 support is not selected. +% +/Level1PatternFill { +/Pattern1 {0.250 Density} bind def +/Pattern2 {0.500 Density} bind def +/Pattern3 {0.750 Density} bind def +/Pattern4 {0.125 Density} bind def +/Pattern5 {0.375 Density} bind def +/Pattern6 {0.625 Density} bind def +/Pattern7 {0.875 Density} bind def +} def +% +% Now test for support of Level 2 code +% +Level1 {Level1PatternFill} {Level2PatternFill} ifelse +% +/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont +dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall +currentdict end definefont pop +/MFshow { + { dup 5 get 3 ge + { 5 get 3 eq {gsave} {grestore} ifelse } + {dup dup 0 get findfont exch 1 get scalefont setfont + [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6 + get exch 4 get {Gshow} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq + {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5 + get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div + dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get + show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop + pop aload pop M} ifelse }ifelse }ifelse } + ifelse } + forall} def +/Gswidth {dup type /stringtype eq {stringwidth} {pop (n) stringwidth} ifelse} def +/MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse } + {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont + 6 get Gswidth pop add} {pop} ifelse} ifelse} forall} def +/MLshow { currentpoint stroke M + 0 exch R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/MRshow { currentpoint stroke M + exch dup MFwidth neg 3 -1 roll R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/MCshow { currentpoint stroke M + exch dup MFwidth -2 div 3 -1 roll R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/XYsave { [( ) 1 2 true false 3 ()] } bind def +/XYrestore { [( ) 1 2 true false 4 ()] } bind def +end +%%EndProlog +%%Page: 1 1 +gnudict begin +gsave +doclip +50 50 translate +0.100 0.100 scale +90 rotate +0 -5040 translate +0 setgray +newpath +(Helvetica) findfont 200 scalefont setfont +1.000 UL +LTb +860 640 M +63 0 V +5916 0 R +-63 0 V +stroke +740 640 M +[ [(Helvetica) 200.0 0.0 true true 0 (0.0)] +] -66.7 MRshow +1.000 UL +LTb +860 1680 M +63 0 V +5916 0 R +-63 0 V +stroke +740 1680 M +[ [(Helvetica) 200.0 0.0 true true 0 (0.5)] 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V +59 7 V +60 7 V +60 5 V +60 6 V +60 4 V +59 3 V +60 3 V +60 2 V +60 1 V +60 1 V +59 -1 V +60 -1 V +60 -2 V +60 -3 V +59 -3 V +60 -4 V +60 -6 V +60 -5 V +60 -7 V +59 -7 V +60 -9 V +60 -9 V +60 -9 V +60 -11 V +59 -11 V +60 -12 V +60 -12 V +60 -14 V +60 -14 V +59 -14 V +60 -16 V +60 -16 V +60 -16 V +59 -18 V +60 -17 V +60 -19 V +60 -18 V +60 -20 V +59 -20 V +60 -20 V +60 -20 V +60 -21 V +60 -21 V +59 -22 V +60 -21 V +60 -21 V +60 -21 V +60 -21 V +59 -21 V +60 -20 V +60 -19 V +60 -18 V +59 -17 V +60 -16 V +60 -14 V +60 -12 V +60 -9 V +59 -7 V +60 -5 V +60 -1 V +% End plot #1 +% Begin plot #2 +stroke +LT0 +LC2 setrgbcolor +860 2719 M +60 -2 V +60 -6 V +59 -10 V +60 -13 V +60 -18 V +60 -20 V +60 -24 V +59 -26 V +60 -28 V +60 -31 V +60 -32 V +59 -35 V +60 -35 V +60 -38 V +60 -38 V +60 -40 V +59 -41 V +60 -42 V +60 -43 V +60 -43 V +60 -45 V +59 -45 V +60 -45 V +60 -47 V +60 -47 V +60 -47 V +59 -48 V +60 -49 V +60 -49 V +60 -49 V +59 -50 V +60 -50 V +60 -51 V +60 -51 V +60 -51 V +59 -51 V +60 -52 V +60 -52 V +60 -52 V +60 -53 V +59 -52 V +60 -53 V +60 -53 V +60 -53 V +60 -53 V +59 -53 V +60 -53 V +60 -53 V +60 -54 V +60 -53 V +59 53 V +60 54 V +60 53 V +60 53 V +59 53 V +60 53 V +60 53 V +60 53 V +60 53 V +59 52 V +60 53 V +60 52 V +60 52 V +60 52 V +59 51 V +60 51 V +60 51 V +60 51 V +60 50 V +59 50 V +60 49 V +60 49 V +60 49 V +59 48 V +60 47 V +60 47 V +60 47 V +60 45 V +59 45 V +60 45 V +60 43 V +60 43 V +60 42 V +59 41 V +60 40 V +60 38 V +60 38 V +60 35 V +59 35 V +60 32 V +60 31 V +60 28 V +59 26 V +60 24 V +60 20 V +60 18 V +60 13 V +59 10 V +60 6 V +60 2 V +% End plot #2 +% Begin plot #3 +1.000 UP +stroke +LT0 +LCb setrgbcolor +1700 4436 M +[ [(Helvetica) 200.0 0.0 true true 0 (MD)] +] -66.7 MRshow +LT0 +860 2688 CircleF +1047 2732 CircleF +1234 2665 CircleF +1421 2601 CircleF +1607 2459 CircleF +1794 2332 CircleF +1981 2210 CircleF +2168 2071 CircleF +2355 1940 CircleF +2542 1750 CircleF +2728 1634 CircleF +2915 1464 CircleF +3102 1291 CircleF +3289 1121 CircleF +3476 968 CircleF +3663 838 CircleF +3850 640 CircleF +4036 838 CircleF +4223 968 CircleF +4410 1121 CircleF +4597 1291 CircleF +4784 1464 CircleF +4971 1634 CircleF +5157 1750 CircleF +5344 1940 CircleF +5531 2071 CircleF +5718 2210 CircleF +5905 2332 CircleF +6092 2459 CircleF +6278 2601 CircleF +6465 2665 CircleF +6652 2732 CircleF +6839 2688 CircleF +2091 4436 CircleF +% End plot #3 +% Begin plot #4 +1.000 UP +1.000 UL +LT0 +860 3576 CircleF +1047 3614 CircleF +1234 3618 CircleF +1421 3669 CircleF +1607 3749 CircleF +1794 3846 CircleF +1981 3880 CircleF +2168 3939 CircleF +2355 3976 CircleF +2542 4068 CircleF +2728 4084 CircleF +2915 4195 CircleF +3102 4172 CircleF +3289 4210 CircleF +3476 4227 CircleF +3663 4264 CircleF +3850 4237 CircleF +4036 4264 CircleF +4223 4227 CircleF +4410 4210 CircleF +4597 4172 CircleF +4784 4195 CircleF +4971 4084 CircleF +5157 4068 CircleF +5344 3976 CircleF +5531 3939 CircleF +5718 3880 CircleF +5905 3846 CircleF +6092 3749 CircleF +6278 3669 CircleF +6465 3618 CircleF +6652 3614 CircleF +6839 3576 CircleF +% End plot #4 +1.000 UL +LTb +860 4799 N +860 640 L +5979 0 V +0 4159 V +-5979 0 V +Z stroke +1.000 UP +1.000 UL +LTb +stroke +grestore +end +showpage +%%Trailer +%%DocumentFonts: Symbol Helvetica +%%Pages: 1 diff --git a/examples/USER/phonon/2-1D-diatomic/pdisp.gnuplot b/examples/USER/phonon/2-1D-diatomic/pdisp.gnuplot new file mode 100644 index 0000000000..b85d387225 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/pdisp.gnuplot @@ -0,0 +1,17 @@ +set term post enha colo 20 +set out "pdisp.eps" + +set xlabel "q" +set ylabel "frequency (THz)" + +set xrange [0:1] +set yrange [0:*] + +set grid xtics +# {/Symbol G} will give you letter gamma in the label +set xtics ("" 0, "" 1) + +unset key + +plot "disp.dat" u 4:5 w l lt 1,\ +"" u 4:6 w l lt 1 \ No newline at end of file diff --git a/examples/USER/phonon/2-1D-diatomic/phonon.bin.2000000 b/examples/USER/phonon/2-1D-diatomic/phonon.bin.2000000 new file mode 100644 index 0000000000..e68a1d56d4 Binary files /dev/null and b/examples/USER/phonon/2-1D-diatomic/phonon.bin.2000000 differ diff --git a/examples/USER/phonon/2-1D-diatomic/phonon.log b/examples/USER/phonon/2-1D-diatomic/phonon.log new file mode 100644 index 0000000000..86c0a385ce --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/phonon.log @@ -0,0 +1,206 @@ +############################################################ +# group name of the atoms under study : all +# total number of atoms in the group : 64 +# dimension of the system : 1 D +# number of atoms per unit cell : 2 +# dimension of the FFT mesh : 32 x 1 x 1 +# number of wait steps before measurement : 500000 +# frequency of the measurement : 10 +# output result after this many measurement: 50000 +# number of processors used by this run : 1 +############################################################ +# mapping information between lattice index and atom id +# nx ny nz nucell +32 1 1 2 +# l1 l2 l3 k atom_id +0 0 0 0 1 +0 0 0 1 2 +1 0 0 0 3 +1 0 0 1 4 +2 0 0 0 5 +2 0 0 1 6 +3 0 0 0 7 +3 0 0 1 8 +4 0 0 0 9 +4 0 0 1 10 +5 0 0 0 11 +5 0 0 1 12 +6 0 0 0 13 +6 0 0 1 14 +7 0 0 0 15 +7 0 0 1 16 +8 0 0 0 17 +8 0 0 1 18 +9 0 0 0 19 +9 0 0 1 20 +10 0 0 0 21 +10 0 0 1 22 +11 0 0 0 23 +11 0 0 1 24 +12 0 0 0 25 +12 0 0 1 26 +13 0 0 0 27 +13 0 0 1 28 +14 0 0 0 29 +14 0 0 1 30 +15 0 0 0 31 +15 0 0 1 32 +16 0 0 0 33 +16 0 0 1 34 +17 0 0 0 35 +17 0 0 1 36 +18 0 0 0 37 +18 0 0 1 38 +19 0 0 0 39 +19 0 0 1 40 +20 0 0 0 41 +20 0 0 1 42 +21 0 0 0 43 +21 0 0 1 44 +22 0 0 0 45 +22 0 0 1 46 +23 0 0 0 47 +23 0 0 1 48 +24 0 0 0 49 +24 0 0 1 50 +25 0 0 0 51 +25 0 0 1 52 +26 0 0 0 53 +26 0 0 1 54 +27 0 0 0 55 +27 0 0 1 56 +28 0 0 0 57 +28 0 0 1 58 +29 0 0 0 59 +29 0 0 1 60 +30 0 0 0 61 +30 0 0 1 62 +31 0 0 0 63 +31 0 0 1 64 +############################################################ +############################################################ +# Current time step : 1000000 +# Total number of measurements : 50000 +# Average temperature of the measurement : 0.00499889 +# Boltzmann constant under current units : 1 +# basis vector A1 = [2 0 0] +# basis vector A2 = [0 1 0] +# basis vector A3 = [0 0 1] +############################################################ +# qx qy qz Phi(q) +0 0 0 2.0269 0 -1.43323 0 -1.43323 0 1.01345 0 +0.03125 0 0 2.06958 0 -1.44367 0.144297 -1.44367 -0.144297 1.03745 0 +0.0625 0 0 2.00734 -7.10386e-17 -1.36818 0.273607 -1.36818 -0.273607 1.02097 0 +0.09375 0 0 2.06033 7.36546e-16 -1.32894 0.389454 -1.32894 -0.389454 1.00889 3.19674e-16 +0.125 0 0 2.04516 7.25738e-16 -1.20961 0.516478 -1.20961 -0.516478 1.0073 2.84154e-16 +0.15625 0 0 2.05756 0 -1.12954 0.615757 -1.12954 -0.615757 1.02862 0 +0.1875 0 0 2.01319 0 -0.970491 0.627631 -0.970491 -0.627631 0.998014 0 +0.21875 0 0 1.92269 1.42077e-16 -0.863486 0.66779 -0.863486 -0.66779 1.00343 8.73509e-17 +0.25 0 0 1.99044 1.71855e-16 -0.671658 0.661397 -0.671658 -0.661397 0.956893 7.10386e-17 +0.28125 0 0 1.96341 -7.10386e-17 -0.556809 0.66713 -0.556809 -0.66713 0.987126 4.2268e-17 +0.3125 0 0 2.04354 0 -0.442943 0.661601 -0.442943 -0.661601 0.961726 1.77596e-17 +0.34375 0 0 1.98412 0 -0.313464 0.632666 -0.313464 -0.632666 1.01134 -2.21836e-17 +0.375 0 0 2.00509 2.17993e-17 -0.187554 0.499349 -0.187554 -0.499349 0.953607 -8.87982e-18 +0.40625 0 0 1.91679 0 -0.0962947 0.408121 -0.0962947 -0.408121 1.02919 0 +0.4375 0 0 1.98963 0 -0.0137565 0.277826 -0.0137565 -0.277826 1.01624 0 +0.46875 0 0 2.08228 0 -0.0312083 0.0872272 -0.0312083 -0.0872272 0.991567 0 +0.5 0 0 1.95481 0 0.0542224 0 0.0542224 0 1.00583 0 +0.53125 0 0 2.08228 0 -0.0312083 -0.0872272 -0.0312083 0.0872272 0.991567 0 +0.5625 0 0 1.98963 0 -0.0137565 -0.277826 -0.0137565 0.277826 1.01624 0 +0.59375 0 0 1.91679 0 -0.0962947 -0.408121 -0.0962947 0.408121 1.02919 0 +0.625 0 0 2.00509 -2.17993e-17 -0.187554 -0.499349 -0.187554 0.499349 0.953607 8.87982e-18 +0.65625 0 0 1.98412 0 -0.313464 -0.632666 -0.313464 0.632666 1.01134 2.21836e-17 +0.6875 0 0 2.04354 0 -0.442943 -0.661601 -0.442943 0.661601 0.961726 -1.77596e-17 +0.71875 0 0 1.96341 7.10386e-17 -0.556809 -0.66713 -0.556809 0.66713 0.987126 -4.2268e-17 +0.75 0 0 1.99044 -1.71855e-16 -0.671658 -0.661397 -0.671658 0.661397 0.956893 -7.10386e-17 +0.78125 0 0 1.92269 -1.42077e-16 -0.863486 -0.66779 -0.863486 0.66779 1.00343 -8.73509e-17 +0.8125 0 0 2.01319 0 -0.970491 -0.627631 -0.970491 0.627631 0.998014 0 +0.84375 0 0 2.05756 0 -1.12954 -0.615757 -1.12954 0.615757 1.02862 0 +0.875 0 0 2.04516 -7.25738e-16 -1.20961 -0.516478 -1.20961 0.516478 1.0073 -2.84154e-16 +0.90625 0 0 2.06033 -7.36546e-16 -1.32894 -0.389454 -1.32894 0.389454 1.00889 -3.19674e-16 +0.9375 0 0 2.00734 7.10386e-17 -1.36818 -0.273607 -1.36818 0.273607 1.02097 0 +0.96875 0 0 2.06958 0 -1.44367 -0.144297 -1.44367 0.144297 1.03745 0 +############################################################ +# Current time step : 1500000 +# Total number of measurements : 100000 +# Average temperature of the measurement : 0.00499969 +# Boltzmann constant under current units : 1 +# basis vector A1 = [2 0 0] +# basis vector A2 = [0 1 0] +# basis vector A3 = [0 0 1] +############################################################ +# qx qy qz Phi(q) +0 0 0 2.00227 0 -1.41582 0 -1.41582 0 1.00114 0 +0.03125 0 0 2.06839 -2.94857e-15 -1.44775 0.141336 -1.44775 -0.141336 1.03568 -1.48867e-15 +0.0625 0 0 1.99449 0 -1.35985 0.267438 -1.35985 -0.267438 0.997747 0 +0.09375 0 0 2.01906 7.07225e-16 -1.30258 0.390432 -1.30258 -0.390432 1.00279 3.55249e-16 +0.125 0 0 2.0047 0 -1.19787 0.503497 -1.19787 -0.503497 1.00067 -3.55249e-17 +0.15625 0 0 2.05042 4.26299e-16 -1.12849 0.613659 -1.12849 -0.613659 1.03457 1.85685e-16 +0.1875 0 0 1.99151 0 -0.971684 0.625667 -0.971684 -0.625667 0.990665 0 +0.21875 0 0 1.96519 -7.10498e-17 -0.861495 0.687109 -0.861495 -0.687109 1.0008 0 +0.25 0 0 2.01865 0 -0.687312 0.684014 -0.687312 -0.684014 0.977055 0 +0.28125 0 0 1.9933 0 -0.560168 0.698726 -0.560168 -0.698726 1.00805 -4.40715e-17 +0.3125 0 0 2.01323 0 -0.446505 0.648764 -0.446505 -0.648764 1.00283 -1.77625e-17 +0.34375 0 0 2.00398 0 -0.313827 0.630741 -0.313827 -0.630741 0.996834 0 +0.375 0 0 2.0191 0 -0.216211 0.499651 -0.216211 -0.499651 0.978322 0 +0.40625 0 0 1.97734 -4.44061e-18 -0.102328 0.398954 -0.102328 -0.398954 1.03793 0 +0.4375 0 0 1.99332 -2.22031e-18 -0.0639782 0.238226 -0.0639782 -0.238226 1.00811 -1.3774e-18 +0.46875 0 0 2.02854 0 -0.0151203 0.0911116 -0.0151203 -0.0911116 1.00593 0 +0.5 0 0 1.99466 0 0.0671755 0 0.0671755 0 0.967275 0 +0.53125 0 0 2.02854 0 -0.0151203 -0.0911116 -0.0151203 0.0911116 1.00593 0 +0.5625 0 0 1.99332 2.22031e-18 -0.0639782 -0.238226 -0.0639782 0.238226 1.00811 1.3774e-18 +0.59375 0 0 1.97734 4.44061e-18 -0.102328 -0.398954 -0.102328 0.398954 1.03793 0 +0.625 0 0 2.0191 0 -0.216211 -0.499651 -0.216211 0.499651 0.978322 0 +0.65625 0 0 2.00398 0 -0.313827 -0.630741 -0.313827 0.630741 0.996834 0 +0.6875 0 0 2.01323 0 -0.446505 -0.648764 -0.446505 0.648764 1.00283 1.77625e-17 +0.71875 0 0 1.9933 0 -0.560168 -0.698726 -0.560168 0.698726 1.00805 4.40715e-17 +0.75 0 0 2.01865 0 -0.687312 -0.684014 -0.687312 0.684014 0.977055 0 +0.78125 0 0 1.96519 7.10498e-17 -0.861495 -0.687109 -0.861495 0.687109 1.0008 0 +0.8125 0 0 1.99151 0 -0.971684 -0.625667 -0.971684 0.625667 0.990665 0 +0.84375 0 0 2.05042 -4.26299e-16 -1.12849 -0.613659 -1.12849 0.613659 1.03457 -1.85685e-16 +0.875 0 0 2.0047 0 -1.19787 -0.503497 -1.19787 0.503497 1.00067 3.55249e-17 +0.90625 0 0 2.01906 -7.07225e-16 -1.30258 -0.390432 -1.30258 0.390432 1.00279 -3.55249e-16 +0.9375 0 0 1.99449 0 -1.35985 -0.267438 -1.35985 0.267438 0.997747 0 +0.96875 0 0 2.06839 2.94857e-15 -1.44775 -0.141336 -1.44775 0.141336 1.03568 1.48867e-15 +############################################################ +# Current time step : 2000000 +# Total number of measurements : 150000 +# Average temperature of the measurement : 0.00499897 +# Boltzmann constant under current units : 1 +# basis vector A1 = [2 0 0] +# basis vector A2 = [0 1 0] +# basis vector A3 = [0 0 1] +############################################################ +# qx qy qz Phi(q) +0 0 0 1.99479 0 -1.41053 0 -1.41053 0 0.997396 0 +0.03125 0 0 2.03068 0 -1.41965 0.138345 -1.41965 -0.138345 1.0155 0 +0.0625 0 0 1.99892 7.10396e-17 -1.36162 0.269053 -1.36162 -0.269053 1.00066 0 +0.09375 0 0 2.00599 0 -1.29893 0.389829 -1.29893 -0.389829 0.995323 0 +0.125 0 0 1.991 6.87803e-16 -1.20232 0.495552 -1.20232 -0.495552 0.991252 2.84159e-16 +0.15625 0 0 2.05187 1.42079e-16 -1.12612 0.617447 -1.12612 -0.617447 1.02736 0 +0.1875 0 0 1.97476 7.10396e-17 -0.972012 0.630423 -0.972012 -0.630423 0.996946 0 +0.21875 0 0 2.00314 0 -0.862555 0.695244 -0.862555 -0.695244 0.999215 0 +0.25 0 0 1.9755 0 -0.69573 0.680591 -0.69573 -0.680591 0.988546 0 +0.28125 0 0 1.99393 0 -0.560979 0.692292 -0.560979 -0.692292 0.995507 -3.55198e-17 +0.3125 0 0 2.00817 0 -0.436753 0.642127 -0.436753 -0.642127 0.989051 0 +0.34375 0 0 2.02348 0 -0.310766 0.620888 -0.310766 -0.620888 1.01631 0 +0.375 0 0 2.01177 0 -0.213987 0.483325 -0.213987 -0.483325 0.98933 0 +0.40625 0 0 1.97394 0 -0.116509 0.382146 -0.116509 -0.382146 1.03672 0 +0.4375 0 0 1.98656 0 -0.0609164 0.250798 -0.0609164 -0.250798 1.01266 1.39007e-18 +0.46875 0 0 2.03013 0 -0.0242785 0.120597 -0.0242785 -0.120597 1.02741 1.78858e-19 +0.5 0 0 1.98872 0 0.0648313 0 0.0648313 0 0.973791 0 +0.53125 0 0 2.03013 0 -0.0242785 -0.120597 -0.0242785 0.120597 1.02741 -1.78858e-19 +0.5625 0 0 1.98656 0 -0.0609164 -0.250798 -0.0609164 0.250798 1.01266 -1.39007e-18 +0.59375 0 0 1.97394 0 -0.116509 -0.382146 -0.116509 0.382146 1.03672 0 +0.625 0 0 2.01177 0 -0.213987 -0.483325 -0.213987 0.483325 0.98933 0 +0.65625 0 0 2.02348 0 -0.310766 -0.620888 -0.310766 0.620888 1.01631 0 +0.6875 0 0 2.00817 0 -0.436753 -0.642127 -0.436753 0.642127 0.989051 0 +0.71875 0 0 1.99393 0 -0.560979 -0.692292 -0.560979 0.692292 0.995507 3.55198e-17 +0.75 0 0 1.9755 0 -0.69573 -0.680591 -0.69573 0.680591 0.988546 0 +0.78125 0 0 2.00314 0 -0.862555 -0.695244 -0.862555 0.695244 0.999215 0 +0.8125 0 0 1.97476 -7.10396e-17 -0.972012 -0.630423 -0.972012 0.630423 0.996946 0 +0.84375 0 0 2.05187 -1.42079e-16 -1.12612 -0.617447 -1.12612 0.617447 1.02736 0 +0.875 0 0 1.991 -6.87803e-16 -1.20232 -0.495552 -1.20232 0.495552 0.991252 -2.84159e-16 +0.90625 0 0 2.00599 0 -1.29893 -0.389829 -1.29893 0.389829 0.995323 0 +0.9375 0 0 1.99892 -7.10396e-17 -1.36162 -0.269053 -1.36162 0.269053 1.00066 0 +0.96875 0 0 2.03068 0 -1.41965 -0.138345 -1.41965 0.138345 1.0155 0 diff --git a/examples/USER/phonon/2-1D-diatomic/plot.disp b/examples/USER/phonon/2-1D-diatomic/plot.disp new file mode 100644 index 0000000000..acc58baf06 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/plot.disp @@ -0,0 +1,25 @@ +m = 1. +M = 2. +k = 1. + +omp(x) = sqrt( k*(m+M)/(m*M)*(1. + (1.-4*m*M/(m+M)**2*(sin(pi*x))**2)**0.5)) +omm(x) = sqrt( k*(m+M)/(m*M)*(1. - (1.-4*m*M/(m+M)**2*(sin(pi*x))**2)**0.5)) + +set xlabel 'q' +set ylabel '{/Symbol w}' +set xr [-0.5:0.5] +set yr [0:2.0] + +set format y '%.1f' +set term post enha color 20 +set out 'pdisp.eps' +set key top left +set xtics ("-{/Symbol p}/2a" -0.5, "{/Symbol G}" 0.0, "{/Symbol p}/2a" 0.5) +set samples 101 + +set grid xtics lt 9 + +plot omp(x) w l lt 1 lc 3 t 'Theory',\ + omm(x) w l lt 1 lc 3 t '',\ + 'disp.dat' u 1:5 w p pt 7 ps 1.0 lt 1 t 'MD',\ + '' u 1:6 w p pt 7 ps 1.0 lt 1 t '' diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.bin.6500000 b/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.bin.6500000 new file mode 100644 index 0000000000..240df25f5e Binary files /dev/null and b/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.bin.6500000 differ diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.log b/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.log new file mode 100644 index 0000000000..2b9325764e --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.log @@ -0,0 +1,6792 @@ +############################################################ +# group name of the atoms under study : all +# total number of atoms in the group : 512 +# dimension of the system : 3 D +# number of atoms per unit cell : 1 +# dimension of the FFT mesh : 8 x 8 x 8 +# number of wait steps before measurement : 500000 +# frequency of GFC measurement : 10 +# output result after this many measurement: 50000 +# number of processors used by this run : 2 +############################################################ +# mapping information between lattice index and atom id +# nx ny nz nucell +8 8 8 1 +# l1 l2 l3 k atom_id +0 0 0 0 1 +0 0 1 0 65 +0 0 2 0 129 +0 0 3 0 193 +0 0 4 0 257 +0 0 5 0 321 +0 0 6 0 385 +0 0 7 0 449 +0 1 0 0 9 +0 1 1 0 73 +0 1 2 0 137 +0 1 3 0 201 +0 1 4 0 265 +0 1 5 0 329 +0 1 6 0 393 +0 1 7 0 457 +0 2 0 0 17 +0 2 1 0 81 +0 2 2 0 145 +0 2 3 0 209 +0 2 4 0 273 +0 2 5 0 337 +0 2 6 0 401 +0 2 7 0 465 +0 3 0 0 25 +0 3 1 0 89 +0 3 2 0 153 +0 3 3 0 217 +0 3 4 0 281 +0 3 5 0 345 +0 3 6 0 409 +0 3 7 0 473 +0 4 0 0 33 +0 4 1 0 97 +0 4 2 0 161 +0 4 3 0 225 +0 4 4 0 289 +0 4 5 0 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log file for fix-phonon + 3) cuu3.eam : EAM potential file for Cu + 4) data.pos : LAMMPS input file + 5) disp.dat : phonon dispersion data from CuPhonon.bin.6500000 + 6) disp-expr.dat : experimental phonon dispersion data for Cu + 7) disp-ld.dat : phonon dispersion data by lattice dynamics based on EAM + 8) dos.dat : phonon DOS data from CuPhonon.bin.6500000 + 9) dos-expr.dat : experimental PDOS for Cu +10) dos-ld.dat : PDOS by LD based on EAM +11) in.disp/in.disp2 : input file to get disp.dat by phana +12) in.dos : input file to get dos.dat by phana +13) in.EAM3D : LAMMPS input file +14) log.lammps : LAMMPS log file +15) map.in : LAMMPS input file for fix-phonon +16) pdisp.eps : figure of phonon dispersion curves +17) pdos.eps : figure of phonon density of states +18) plot.disp : gnuplot script to generate pdisp.eps +19) plot.dos : gnuplot script to generate pdos.eps +20) pdisp.gnuplot : gnuplot script to generate pdisp.eps (auto generated) +21) README : this file + +To run this example, simply invoke: +-> lmp -in in.EAM3D -screen none + +Once done, one can use the auxiliary analysing code "phana" to obtain "disp.dat" and +"dos.dat" based on data from CuPhonon.bin.6500000: +-> phana CuPhonon.bin.6500000 < in.disp +-> phana CuPhonon.bin.6500000 < in.dos + +And then use the gnuplot script file "plot.disp"/"plot.dos" to generate pdisp.eps/pdos.eps: +-> gnuplot plot.pdisp +-> gnuplot plot.pdos + +The resultant ``pdisp.eps/pdos.eps'' compares the measured phonon dispersion to +experimental data and those by traditional lattice dynamics. + +Alternatively, one can also use: +-> phana CuPhonon.bin.6500000 < in.disp2 +-> gnuplot pdisp.gnuplot +to generate the phonon dispersion automatically. + +NOTE: the binary file provided here might be unreadable on some computers because of + incompatibility between different architectures. + +Author: Ling-Ti Kong, konglt@sjtu.edu.cn +Nov 2015 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/cuu3.eam 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13.28235813 12.52272734 +419 1 17.89333710 13.28235813 12.52272734 +420 1 20.44952811 13.28235813 12.52272734 +421 1 23.00571913 13.28235813 12.52272734 +422 1 25.56191014 13.28235813 12.52272734 +423 1 28.11810115 13.28235813 12.52272734 +424 1 30.67429217 13.28235813 12.52272734 +425 1 14.05905058 15.49608449 12.52272734 +426 1 16.61524159 15.49608449 12.52272734 +427 1 19.17143260 15.49608449 12.52272734 +428 1 21.72762362 15.49608449 12.52272734 +429 1 24.28381463 15.49608449 12.52272734 +430 1 26.84000565 15.49608449 12.52272734 +431 1 29.39619666 15.49608449 12.52272734 +432 1 31.95238767 15.49608449 12.52272734 +433 1 15.33714608 17.70981084 12.52272734 +434 1 17.89333710 17.70981084 12.52272734 +435 1 20.44952811 17.70981084 12.52272734 +436 1 23.00571913 17.70981084 12.52272734 +437 1 25.56191014 17.70981084 12.52272734 +438 1 28.11810115 17.70981084 12.52272734 +439 1 30.67429217 17.70981084 12.52272734 +440 1 33.23048318 17.70981084 12.52272734 +441 1 16.61524159 19.92353720 12.52272734 +442 1 19.17143260 19.92353720 12.52272734 +443 1 21.72762362 19.92353720 12.52272734 +444 1 24.28381463 19.92353720 12.52272734 +445 1 26.84000565 19.92353720 12.52272734 +446 1 29.39619666 19.92353720 12.52272734 +447 1 31.95238767 19.92353720 12.52272734 +448 1 34.50857869 19.92353720 12.52272734 +449 1 8.94666855 5.16536150 14.60984856 +450 1 11.50285956 5.16536150 14.60984856 +451 1 14.05905058 5.16536150 14.60984856 +452 1 16.61524159 5.16536150 14.60984856 +453 1 19.17143260 5.16536150 14.60984856 +454 1 21.72762362 5.16536150 14.60984856 +455 1 24.28381463 5.16536150 14.60984856 +456 1 26.84000565 5.16536150 14.60984856 +457 1 10.22476406 7.37908785 14.60984856 +458 1 12.78095507 7.37908785 14.60984856 +459 1 15.33714608 7.37908785 14.60984856 +460 1 17.89333710 7.37908785 14.60984856 +461 1 20.44952811 7.37908785 14.60984856 +462 1 23.00571913 7.37908785 14.60984856 +463 1 25.56191014 7.37908785 14.60984856 +464 1 28.11810115 7.37908785 14.60984856 +465 1 11.50285956 9.59281421 14.60984856 +466 1 14.05905058 9.59281421 14.60984856 +467 1 16.61524159 9.59281421 14.60984856 +468 1 19.17143260 9.59281421 14.60984856 +469 1 21.72762362 9.59281421 14.60984856 +470 1 24.28381463 9.59281421 14.60984856 +471 1 26.84000565 9.59281421 14.60984856 +472 1 29.39619666 9.59281421 14.60984856 +473 1 12.78095507 11.80654056 14.60984856 +474 1 15.33714608 11.80654056 14.60984856 +475 1 17.89333710 11.80654056 14.60984856 +476 1 20.44952811 11.80654056 14.60984856 +477 1 23.00571913 11.80654056 14.60984856 +478 1 25.56191014 11.80654056 14.60984856 +479 1 28.11810115 11.80654056 14.60984856 +480 1 30.67429217 11.80654056 14.60984856 +481 1 14.05905058 14.02026692 14.60984856 +482 1 16.61524159 14.02026692 14.60984856 +483 1 19.17143260 14.02026692 14.60984856 +484 1 21.72762362 14.02026692 14.60984856 +485 1 24.28381463 14.02026692 14.60984856 +486 1 26.84000565 14.02026692 14.60984856 +487 1 29.39619666 14.02026692 14.60984856 +488 1 31.95238767 14.02026692 14.60984856 +489 1 15.33714608 16.23399327 14.60984856 +490 1 17.89333710 16.23399327 14.60984856 +491 1 20.44952811 16.23399327 14.60984856 +492 1 23.00571913 16.23399327 14.60984856 +493 1 25.56191014 16.23399327 14.60984856 +494 1 28.11810115 16.23399327 14.60984856 +495 1 30.67429217 16.23399327 14.60984856 +496 1 33.23048318 16.23399327 14.60984856 +497 1 16.61524159 18.44771963 14.60984856 +498 1 19.17143260 18.44771963 14.60984856 +499 1 21.72762362 18.44771963 14.60984856 +500 1 24.28381463 18.44771963 14.60984856 +501 1 26.84000565 18.44771963 14.60984856 +502 1 29.39619666 18.44771963 14.60984856 +503 1 31.95238767 18.44771963 14.60984856 +504 1 34.50857869 18.44771963 14.60984856 +505 1 17.89333710 20.66144598 14.60984856 +506 1 20.44952811 20.66144598 14.60984856 +507 1 23.00571913 20.66144598 14.60984856 +508 1 25.56191014 20.66144598 14.60984856 +509 1 28.11810115 20.66144598 14.60984856 +510 1 30.67429217 20.66144598 14.60984856 +511 1 33.23048318 20.66144598 14.60984856 +512 1 35.78667420 20.66144598 14.60984856 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp-expr.dat b/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp-expr.dat new file mode 100644 index 0000000000..9d1e91098f --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp-expr.dat @@ -0,0 +1,83 @@ +#phonon dispersion for Cu at 298K +# from Phys Rev 164, 922 (1967). +# x v_298 v_49 dv qr +# +#00x from G (0,0,0) to X (0.5, 0, 0.5) +0.20 2.440 2.43 0.040 0.141421 +0.30 3.560 3.56 0.040 0.212132 +0.40 4.500 4.56 0.050 0.282843 +0.50 5.420 5.44 0.070 0.353553 +0.60 6.140 6.15 0.100 0.424264 +0.70 6.660 6.66 0.100 0.494975 +0.80 6.900 6.90 0.150 0.565685 +0.90 7.150 7.18 0.170 0.636396 +1.00 7.200 7.25 0.200 0.707107 +#00x +0.20 1.600 1.65 0.020 0.141421 +0.30 2.350 2.40 0.020 0.212132 +0.40 3.050 3.09 0.020 0.282843 +0.50 3.670 3.69 0.030 0.353553 +0.60 4.170 4.22 0.030 0.424264 +0.70 4.590 4.64 0.000 0.494975 +0.80 4.880 4.94 0.100 0.565685 +0.90 5.070 5.08 0.100 0.636396 +1.00 5.090 5.13 0.150 0.707107 +#xx0 from (0.5,1.0,0.5) to (0,0,0) +0.10 1.960 2.01 0.02 2.51648 +0.20 3.670 3.73 0.03 2.39401 +0.30 5.030 5.1O 0.07 2.27153 +0.40 6.000 6.05 0.10 2.14906 +0.50 6.350 6.42 0.15 2.02659 +0.60 6.350 6.39 0.15 1.90411 +0.70 6.140 6.18 0.10 1.78164 +0.80 5.710 5.80 0.15 1.65916 +1.00 5.090 5.13 0.15 1.41421 +#xx0 +0.10 1.120 1.21 0.015 2.51648 +0.20 2.345 2.385 0.020 2.39401 +0.30 3.410 3.46 0.030 2.27153 +0.40 4.330 4.39 0.030 2.14906 +0.50 5.120 5.16 0.060 2.02659 +0.60 5.760 5.85 0.070 1.90411 +0.70 6.390 6.40 0.120 1.78164 +0.80 6.790 6.84 0.150 1.65916 +0.90 7.080 7.05 0.200 1.53669 +1.00 7.200 7.25 0.200 1.41421 +#xx0 +0.25 1.730 1.79 0.03 2.33277 +0.30 2.070 2.12 0.04 2.27153 +0.40 2.730 2.79 0.03 2.14906 +0.50 3.390 3.43 0.04 2.02659 +0.60 3.850 3.93 0.07 1.90411 +0.70 4.330 4.40 0.00 1.78164 +0.80 4.700 4.80 0.06 1.65916 +0.90 4.930 5.07 0.10 1.53669 +1.00 5.090 5.13 0.15 1.41421 +#xxx from (0,0,0) to (0.5, 0.5, 0.5) +0.05 1.220 1.22 0.03 2.72556 +0.10 2.490 2.49 0.05 2.81216 +0.15 3.590 3.59 0.00 2.89877 +0.20 4.570 4.61 0.05 2.98537 +0.25 5.460 5.51 0.10 3.07197 +0.30 6.180 6.21 0.10 3.15857 +0.35 6.710 6.80 0.15 3.24518 +0.40 7.010 7.12 0.15 3.33178 +0.45 7.160 7.27 0.20 3.41838 +0.50 7.290 7.30 0.20 3.50498 +#xxx +0.10 0.980 1.05 0.06 2.81216 +0.15 1.440 1.53 0.06 2.89877 +0.20 1.890 1.90 0.06 2.98537 +0.25 2.300 2.35 0.04 3.07197 +0.30 2.690 2.72 0.05 3.15857 +0.35 2.980 3.03 0.06 3.24518 +0.40 3.210 3.24 0.07 3.33178 +0.45 3.370 3.39 0.08 3.41838 +0.50 3.410 3.42 0.10 3.50498 +#10x from (0.5,0,0.5) via (0.5, 0.25, 0.75) then back to ( 0.5, 0., 0.5) +0.50 4.890 4.95 0.09 1.06066 +0.60 4.970 4.96 0.09 1.13137 +0.70 5.000 4.98 0.10 1.20208 +0.80 5.020 5.08 0.10 1.27279 +0.90 5.050 5.11 0.10 1.3435 +1.00 5.090 5.13 0.15 1.41421 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp-ld.dat b/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp-ld.dat new file mode 100644 index 0000000000..39643e74f1 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp-ld.dat @@ -0,0 +1,86 @@ +# index qr qx qy qz 3-frequencies +1 0 0 0 0 0 0 0 +2 0.0294628 0.0208333 0 0.0208333 0.347321 0.347321 0.439772 +3 0.0589256 0.0416667 0 0.0416667 0.69303 0.69303 0.879729 +4 0.0883883 0.0625 0 0.0625 1.03553 1.03553 1.31996 +5 0.117851 0.0833333 0 0.0833333 1.37323 1.37323 1.76037 +6 0.147314 0.104167 0 0.104167 1.70461 1.70461 2.20059 +7 0.176777 0.125 0 0.125 2.02815 2.02815 2.63994 +8 0.206239 0.145833 0 0.145833 2.34242 2.34242 3.07736 +9 0.235702 0.166667 0 0.166667 2.64603 2.64603 3.51142 +10 0.265165 0.1875 0 0.1875 2.93767 2.93767 3.94028 +11 0.294628 0.208333 0 0.208333 3.21609 3.21609 4.36173 +12 0.324091 0.229167 0 0.229167 3.48015 3.48015 4.77325 +13 0.353553 0.25 0 0.25 3.72877 3.72877 5.17202 +14 0.383016 0.270833 0 0.270833 3.96096 3.96096 5.555 +15 0.412479 0.291667 0 0.291667 4.17583 4.17583 5.91902 +16 0.441942 0.3125 0 0.3125 4.37257 4.37257 6.26082 +17 0.471405 0.333333 0 0.333333 4.55046 4.55046 6.57717 +18 0.500867 0.354167 0 0.354167 4.70886 4.70886 6.86491 +19 0.53033 0.375 0 0.375 4.84722 4.84722 7.12106 +20 0.559793 0.395833 0 0.395833 4.96506 4.96506 7.34288 +21 0.589256 0.416667 0 0.416667 5.06201 5.06201 7.52792 +22 0.618718 0.4375 0 0.4375 5.13773 5.13773 7.67409 +23 0.648181 0.458333 0 0.458333 5.19199 5.19199 7.77973 +24 0.677644 0.479167 0 0.479167 5.22461 5.22461 7.84362 +25 0.707107 0.5 0 0.5 5.2355 5.2355 7.86499 +26 0.707107 0.5 0 0.5 5.2355 5.2355 7.86499 +27 0.795495 0.5 0.0625 0.5625 5.22438 5.36797 7.78721 +28 0.883883 0.5 0.125 0.625 5.19745 5.72491 7.55862 +29 0.972272 0.5 0.1875 0.6875 5.17037 6.21195 7.19519 +30 1.06066 0.5 0.25 0.75 5.15912 6.72853 6.72853 +31 1.06066 0.5 0.25 0.75 5.15912 6.72853 6.72853 +32 1.14905 0.5 0.1875 0.6875 5.17037 6.21195 7.19519 +33 1.23744 0.5 0.125 0.625 5.19745 5.72491 7.55862 +34 1.32583 0.5 0.0625 0.5625 5.22438 5.36797 7.78721 +35 1.41421 0.5 0 0.5 5.2355 5.2355 7.86499 +36 1.41421 0.5 1 0.5 5.2355 5.2355 7.86499 +37 1.46524 0.479167 0.958333 0.479167 5.21956 5.2786 7.84763 +38 1.51628 0.458333 0.916667 0.458333 5.172 5.40182 7.79557 +39 1.56731 0.4375 0.875 0.4375 5.09349 5.58857 7.70898 +40 1.61834 0.416667 0.833333 0.416667 4.98517 5.81577 7.5881 +41 1.66937 0.395833 0.791667 0.395833 4.8486 6.0582 7.43334 +42 1.7204 0.375 0.75 0.375 4.68568 6.29175 7.24527 +43 1.77143 0.354167 0.708333 0.354167 4.49867 6.49527 7.02466 +44 1.82246 0.333333 0.666667 0.333333 4.29007 6.65135 6.77253 +45 1.87349 0.3125 0.625 0.3125 4.06259 6.49014 6.74643 +46 1.92452 0.291667 0.583333 0.291667 3.81906 6.17901 6.77065 +47 1.97555 0.270833 0.541667 0.270833 3.56237 5.84092 6.71753 +48 2.02659 0.25 0.5 0.25 3.29539 5.47787 6.58361 +49 2.07762 0.229167 0.458333 0.229167 3.02087 5.09207 6.36811 +50 2.12865 0.208333 0.416667 0.208333 2.74139 4.68588 6.07251 +51 2.17968 0.1875 0.375 0.1875 2.45928 4.26171 5.70023 +52 2.23071 0.166667 0.333333 0.166667 2.17654 3.82203 5.25624 +53 2.28174 0.145833 0.291667 0.145833 1.89481 3.36921 4.74676 +54 2.33277 0.125 0.25 0.125 1.6153 2.90555 4.17889 +55 2.3838 0.104167 0.208333 0.104167 1.33881 2.43315 3.56039 +56 2.43483 0.0833333 0.166667 0.0833333 1.06568 1.95394 2.89942 +57 2.48587 0.0625 0.125 0.0625 0.795832 1.4696 2.20438 +58 2.5369 0.0416667 0.0833333 0.0416667 0.528811 0.981646 1.48378 +59 2.58793 0.0208333 0.0416667 0.0208333 0.26386 0.491382 0.746146 +60 2.63896 0 0 0 0 0 0 +61 2.63896 0 0 0 0 0 0 +62 2.67504 0.0208333 0.0208333 0.0208333 0.217972 0.217972 0.480503 +63 2.71113 0.0416667 0.0416667 0.0416667 0.434931 0.434931 0.959746 +64 2.74721 0.0625 0.0625 0.0625 0.649869 0.649869 1.43644 +65 2.7833 0.0833333 0.0833333 0.0833333 0.861796 0.861796 1.90925 +66 2.81938 0.104167 0.104167 0.104167 1.06974 1.06974 2.37675 +67 2.85546 0.125 0.125 0.125 1.27276 1.27276 2.83745 +68 2.89155 0.145833 0.145833 0.145833 1.46995 1.46995 3.2897 +69 2.92763 0.166667 0.166667 0.166667 1.66044 1.66044 3.7318 +70 2.96372 0.1875 0.1875 0.1875 1.84341 1.84341 4.1619 +71 2.9998 0.208333 0.208333 0.208333 2.01808 2.01808 4.57805 +72 3.03589 0.229167 0.229167 0.229167 2.18372 2.18372 4.97822 +73 3.07197 0.25 0.25 0.25 2.33966 2.33966 5.36031 +74 3.10806 0.270833 0.270833 0.270833 2.48529 2.48529 5.72215 +75 3.14414 0.291667 0.291667 0.291667 2.62004 2.62004 6.0616 +76 3.18022 0.3125 0.3125 0.3125 2.74342 2.74342 6.37651 +77 3.21631 0.333333 0.333333 0.333333 2.85496 2.85496 6.6648 +78 3.25239 0.354167 0.354167 0.354167 2.95427 2.95427 6.92447 +79 3.28848 0.375 0.375 0.375 3.04102 3.04102 7.15367 +80 3.32456 0.395833 0.395833 0.395833 3.1149 3.1149 7.3507 +81 3.36065 0.416667 0.416667 0.416667 3.17567 3.17567 7.51406 +82 3.39673 0.4375 0.4375 0.4375 3.22314 3.22314 7.64248 +83 3.43282 0.458333 0.458333 0.458333 3.25715 3.25715 7.73495 +84 3.4689 0.479167 0.479167 0.479167 3.2776 3.2776 7.79074 +85 3.50498 0.5 0.5 0.5 3.28442 3.28442 7.80938 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp.dat b/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp.dat new file mode 100644 index 0000000000..1f79320449 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp.dat @@ -0,0 +1,225 @@ +# q qr freq +# 2pi/L 2pi/L THz +0 0 0 0 0 0 0 +0.0147059 0 0.0147059 0.0207973 0.238861 0.335587 0.373368 +0.0294118 0 0.0294118 0.0415945 0.475494 0.628208 0.735585 +0.0441176 0 0.0441176 0.0623918 0.707212 0.878394 1.08724 +0.0588235 0 0.0588235 0.083189 0.933519 1.09018 1.42759 +0.0735294 0 0.0735294 0.103986 1.15381 1.27132 1.75587 +0.0882353 0 0.0882353 0.124784 1.36741 1.43317 2.07124 +0.102941 0 0.102941 0.145581 1.57255 1.59089 2.37273 +0.117647 0 0.117647 0.166378 1.75284 1.77498 2.6592 +0.132353 0 0.132353 0.187175 1.94367 1.96777 2.93394 +0.147059 0 0.147059 0.207973 2.16515 2.17238 3.2186 +0.161765 0 0.161765 0.22877 2.3773 2.40091 3.50716 +0.176471 0 0.176471 0.249567 2.58477 2.62613 3.7923 +0.191176 0 0.191176 0.270364 2.78656 2.83603 4.06963 +0.205882 0 0.205882 0.291162 2.97851 3.0282 4.33681 +0.220588 0 0.220588 0.311959 3.15689 3.20423 4.5927 +0.235294 0 0.235294 0.332756 3.32001 3.36668 4.83648 +0.25 0 0.25 0.353553 3.47014 3.51611 5.06694 +0.264706 0 0.264706 0.374351 3.61807 3.66265 5.29618 +0.279412 0 0.279412 0.395148 3.76247 3.81536 5.53025 +0.294118 0 0.294118 0.415945 3.89461 3.96979 5.75909 +0.308824 0 0.308824 0.436742 4.01338 4.11824 5.97512 +0.323529 0 0.323529 0.45754 4.11953 4.25524 6.17372 +0.338235 0 0.338235 0.478337 4.21502 4.37766 6.35302 +0.352941 0 0.352941 0.499134 4.30314 4.48371 6.51322 +0.367647 0 0.367647 0.519931 4.38775 4.57247 6.65552 +0.382353 0 0.382353 0.540729 4.47338 4.645 6.78254 +0.397059 0 0.397059 0.561526 4.56645 4.70724 6.90415 +0.411765 0 0.411765 0.582323 4.65844 4.7583 7.01847 +0.426471 0 0.426471 0.60312 4.73886 4.79826 7.12127 +0.441176 0 0.441176 0.623918 4.796 4.83261 7.20883 +0.455882 0 0.455882 0.644715 4.82152 4.86836 7.27842 +0.470588 0 0.470588 0.665512 4.82941 4.89477 7.32847 +0.485294 0 0.485294 0.68631 4.83001 4.90845 7.35847 +0.5 0 0.5 0.707107 4.82901 4.91234 7.36845 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b/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos-ld.dat new file mode 100644 index 0000000000..5978b37201 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos-ld.dat @@ -0,0 +1,101 @@ +# nu DOS +0.040404 2.93333e-05 +0.121212 0.000156444 +0.20202 0.000234667 +0.282828 0.00088 +0.363636 0.001056 +0.444444 0.00179911 +0.525253 0.00291378 +0.606061 0.00348089 +0.686869 0.00391111 +0.767677 0.005632 +0.848485 0.00561244 +0.929293 0.008448 +1.0101 0.00973867 +1.09091 0.0101884 +1.17172 0.0127893 +1.25253 0.0149013 +1.33333 0.0149404 +1.41414 0.0194187 +1.49495 0.0219413 +1.57576 0.0215111 +1.65657 0.02728 +1.73737 0.0290204 +1.81818 0.028864 +1.89899 0.037664 +1.9798 0.0355324 +2.06061 0.0420444 +2.14141 0.0466987 +2.22222 0.0479307 +2.30303 0.0548338 +2.38384 0.0589404 +2.46465 0.0652373 +2.54545 0.0690898 +2.62626 0.0741938 +2.70707 0.0810773 +2.78788 0.0897404 +2.86869 0.0975431 +2.94949 0.102628 +3.0303 0.117568 +3.11111 0.129908 +3.19192 0.142443 +3.27273 0.173301 +3.35354 0.192955 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+7.9596 0 +8.0404 0 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos.dat b/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos.dat new file mode 100644 index 0000000000..0d1c99067e --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos.dat @@ -0,0 +1,102 @@ +# frequency DOS +#THz number +0.0375 0.000106667 +0.1125 0 +0.1875 0.000426667 +0.2625 0.000213333 +0.3375 0.000213333 +0.4125 0.00163556 +0.4875 0.00163556 +0.5625 0.00206222 +0.6375 0.00256 +0.7125 0.00348444 +0.7875 0.00483556 +0.8625 0.00704 +0.9375 0.00945778 +1.0125 0.0103822 +1.0875 0.0137244 +1.1625 0.0140089 +1.2375 0.0184889 +1.3125 0.0178489 +1.3875 0.0243911 +1.4625 0.0233244 +1.5375 0.0264533 +1.6125 0.0302933 +1.6875 0.0323556 +1.7625 0.0359822 +1.8375 0.0397511 +1.9125 0.0412444 +1.9875 0.0511289 +2.0625 0.0514844 +2.1375 0.0559644 +2.2125 0.0649956 +2.2875 0.0666311 +2.3625 0.0734578 +2.4375 0.0812089 +2.5125 0.08448 +2.5875 0.0991289 +2.6625 0.0979911 +2.7375 0.111289 +2.8125 0.124089 +2.8875 0.13376 +2.9625 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0.00323556 +7.4625 0 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.EAM3D b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.EAM3D new file mode 100644 index 0000000000..fa156f6957 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.EAM3D @@ -0,0 +1,40 @@ +# 3D copper block simulation +boundary p p p +units metal +atom_style atomic + +# geometry +read_data data.pos + +# EAM potential +pair_style eam/opt +pair_coeff * * cuu3.eam +neighbor 0.5 nsq +neigh_modify every 1 delay 0 check yes + +#Langevin random seed +variable r equal 57085 +variable t equal 300 +variable d equal 1 + +# initialize +velocity all create $t 28459 rot yes dist gaussian mom yes +reset_timestep 0 + +# fixes +fix 1 all npt temp $t $t $d iso 1. 1. 1. pchain 8 drag 1.0 +fix 2 all phonon 10 50000 500000 map.in CuPhonon + +# +timestep 2e-3 + +# output +# 1 2 3 4 5 6 7 8 9 10 11 12 +thermo_style custom step temp pe ke press vol lx ly lz xy xz yz +thermo 100 + +restart 2000000 restart.one restart.two + +# execution +run 6500000 +write_restart Restart.final diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.disp b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.disp new file mode 100644 index 0000000000..01e50c3648 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.disp @@ -0,0 +1,22 @@ +1 +1 +2 +1 +disp.dat +0 0 0 ! Gamma +0.5 0 0.5 ! X +10 +0.5 0 0.5 ! X +0.5 0.25 0.75 ! W +5 +0.5 0.25 0.75 ! W +0.5 0 0.5 ! X +5 +0.5 1. 0.5 ! X' +0 0 0 ! Gamma +15 +0 0 0 ! Gamma +0.5 0.5 0.5 ! L +10 +q +0 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.disp2 b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.disp2 new file mode 100644 index 0000000000..ebc5c65c00 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.disp2 @@ -0,0 +1,6 @@ +1 +1 +2 +2 +disp.dat +0 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.dos b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.dos new file mode 100644 index 0000000000..83c13ea16b --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.dos @@ -0,0 +1,11 @@ +1 +1 +1 +80 80 80 +2 +y +0 7.5 +100 +n +dosnew.dat +0 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/map.in b/examples/USER/phonon/3-3D-FCC-Cu-EAM/map.in new file mode 100644 index 0000000000..61acec569e --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/map.in @@ -0,0 +1,514 @@ +8 8 8 1 +#l1 l2 l3 k atom_id +0 0 0 0 1 +1 0 0 0 2 +2 0 0 0 3 +3 0 0 0 4 +4 0 0 0 5 +5 0 0 0 6 +6 0 0 0 7 +7 0 0 0 8 +0 1 0 0 9 +1 1 0 0 10 +2 1 0 0 11 +3 1 0 0 12 +4 1 0 0 13 +5 1 0 0 14 +6 1 0 0 15 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currentrgbcolor + /ColB exch def /ColG exch def /ColR exch def + /ColR ColR Fillden mul Fillden sub 1 add def + /ColG ColG Fillden mul Fillden sub 1 add def + /ColB ColB Fillden mul Fillden sub 1 add def + ColR ColG ColB setrgbcolor} def +/BoxColFill {gsave Rec PolyFill} def +/PolyFill {gsave Density fill grestore grestore} def +/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def +% +% PostScript Level 1 Pattern Fill routine for rectangles +% Usage: x y w h s a XX PatternFill +% x,y = lower left corner of box to be filled +% w,h = width and height of box +% a = angle in degrees between lines and x-axis +% XX = 0/1 for no/yes cross-hatch +% +/PatternFill {gsave /PFa [ 9 2 roll ] def + PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate + PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec + TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse + clip + currentlinewidth 0.5 mul setlinewidth + /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def + 0 0 M PFa 5 get rotate PFs -2 div dup translate + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 M 0 PFs V} for + 0 PFa 6 get ne { + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 2 1 roll M PFs 0 V} for + } if + stroke grestore} def +% +/languagelevel where + {pop languagelevel} {1} ifelse + 2 lt + {/InterpretLevel1 true def} + {/InterpretLevel1 Level1 def} + ifelse +% +% PostScript level 2 pattern fill definitions +% +/Level2PatternFill { +/Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} + bind def +/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} +>> matrix makepattern +/Pat1 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke + 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} +>> matrix makepattern +/Pat2 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L + 8 8 L 8 0 L 0 0 L fill} +>> matrix makepattern +/Pat3 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L + 0 12 M 12 0 L stroke} +>> matrix makepattern +/Pat4 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L + 0 -4 M 12 8 L stroke} +>> matrix makepattern +/Pat5 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L + 0 12 M 8 -4 L 4 12 M 10 0 L stroke} +>> matrix makepattern +/Pat6 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L + 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} +>> matrix makepattern +/Pat7 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L + 12 0 M -4 8 L 12 4 M 0 10 L stroke} +>> matrix makepattern +/Pat8 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L + -4 0 M 12 8 L -4 4 M 8 10 L stroke} +>> matrix makepattern +/Pat9 exch def +/Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def +/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def +/Pattern3 {PatternBgnd 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3.50498, "L" 3.85854, "K/U" 4.16472, "X" 4.47091) + +unset key + +plot "disp.dat" u 4:5 w l lt 1,\ +"" u 4:6 w l lt 1,\ +"" u 4:7 w l lt 1 \ No newline at end of file diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/pdos.eps b/examples/USER/phonon/3-3D-FCC-Cu-EAM/pdos.eps new file mode 100644 index 0000000000..ff6837dcef --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/pdos.eps @@ -0,0 +1,985 @@ +%!PS-Adobe-2.0 +%%Title: pdos.eps +%%Creator: gnuplot 4.2 patchlevel 4 +%%CreationDate: Mon Aug 2 22:48:59 2010 +%%DocumentFonts: (atend) +%%BoundingBox: 50 50 554 770 +%%Orientation: Landscape +%%Pages: (atend) +%%EndComments +%%BeginProlog +/gnudict 256 dict def +gnudict begin +% +% The following 6 true/false flags may be edited by hand if required +% The unit line width may also be changed +% +/Color true def +/Blacktext false def +/Solid false def +/Dashlength 1 def +/Landscape true def +/Level1 false def +/Rounded false def +/TransparentPatterns false def +/gnulinewidth 5.000 def +/userlinewidth gnulinewidth def +% +/vshift -66 def +/dl1 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul sub dup 0 le { pop 0.01 } if } if +} def +/dl2 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul add } if +} def +/hpt_ 31.5 def +/vpt_ 31.5 def +/hpt hpt_ def +/vpt vpt_ def +Level1 {} { +/SDict 10 dict def +systemdict /pdfmark known not { + userdict /pdfmark systemdict /cleartomark get put +} if +SDict begin [ + /Title (pdos.eps) + /Subject (gnuplot plot) + /Creator (gnuplot 4.2 patchlevel 4 ) + /Author (L.T. Kong,,,) +% /Producer (gnuplot) +% /Keywords () + /CreationDate (Mon Aug 2 22:48:59 2010) + /DOCINFO pdfmark +end +} ifelse +% +% Gnuplot Prolog Version 4.2 (August 2006) +% +/M {moveto} bind def +/L {lineto} bind def +/R {rmoveto} bind def +/V {rlineto} bind def +/N {newpath moveto} bind def +/Z {closepath} bind def +/C {setrgbcolor} bind def +/f {rlineto fill} bind def +/vpt2 vpt 2 mul def +/hpt2 hpt 2 mul def +/Lshow {currentpoint stroke M 0 vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Rshow {currentpoint stroke M dup stringwidth pop neg vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Cshow {currentpoint stroke M dup stringwidth pop -2 div vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/UP {dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def + /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def} def +/DL {Color {setrgbcolor Solid {pop []} if 0 setdash} + {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse} def 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450 arc closepath fill + vpt 0 360 arc closepath} bind def +/C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill + 2 copy moveto + 2 copy vpt 90 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C11 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 180 arc closepath fill + 2 copy moveto + 2 copy vpt 270 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C12 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C13 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc closepath fill + 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C14 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 360 arc closepath fill + vpt 0 360 arc} bind def +/C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto + neg 0 rlineto closepath} bind def +/Square {dup Rec} bind def +/Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def +/S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def +/S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def +/S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def +/S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill + exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def +/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill + Bsquare} bind def +/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill + Bsquare} bind def +/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def +/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def +/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def +/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def +/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def +/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def +/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def +/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def +/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def +/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def +/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def +/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def +/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def +/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def +/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def +/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def +/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def +/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def +/DiaE {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath stroke} def +/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath stroke} def +/TriUE {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath stroke} def +/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath stroke} def +/PentE {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath stroke grestore} def +/CircE {stroke [] 0 setdash + hpt 0 360 arc stroke} def +/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def +/DiaW {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V Opaque stroke} def +/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V Opaque stroke} def +/TriUW {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V Opaque stroke} def +/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V Opaque stroke} def +/PentW {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + Opaque stroke grestore} def +/CircW {stroke [] 0 setdash + hpt 0 360 arc Opaque stroke} def +/BoxFill {gsave Rec 1 setgray fill grestore} def +/Density { + /Fillden exch def + currentrgbcolor + /ColB exch def /ColG exch def /ColR exch def + /ColR ColR Fillden mul Fillden sub 1 add def + /ColG ColG Fillden mul Fillden sub 1 add def + /ColB ColB Fillden mul Fillden sub 1 add def + ColR ColG ColB setrgbcolor} def +/BoxColFill {gsave Rec PolyFill} def +/PolyFill {gsave Density fill grestore grestore} def +/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def +% +% PostScript Level 1 Pattern Fill routine for rectangles +% Usage: x y w h s a XX PatternFill +% x,y = lower left corner of box to be filled +% w,h = width and height of box +% a = angle in degrees between lines and x-axis +% XX = 0/1 for no/yes cross-hatch +% +/PatternFill {gsave /PFa [ 9 2 roll ] def + PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate + PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec + gsave 1 setgray fill grestore clip + currentlinewidth 0.5 mul setlinewidth + /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def + 0 0 M PFa 5 get rotate PFs -2 div dup translate + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 M 0 PFs V} for + 0 PFa 6 get ne { + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 2 1 roll M PFs 0 V} for + } if + stroke grestore} def +% +/languagelevel where + {pop languagelevel} {1} ifelse + 2 lt + {/InterpretLevel1 true def} + {/InterpretLevel1 Level1 def} + ifelse +% +% PostScript level 2 pattern fill definitions +% +/Level2PatternFill { +/Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} + bind def +/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} +>> matrix makepattern +/Pat1 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke + 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} +>> matrix makepattern +/Pat2 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L + 8 8 L 8 0 L 0 0 L fill} +>> matrix makepattern +/Pat3 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L + 0 12 M 12 0 L stroke} +>> matrix makepattern +/Pat4 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L + 0 -4 M 12 8 L stroke} +>> matrix makepattern +/Pat5 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L + 0 12 M 8 -4 L 4 12 M 10 0 L stroke} +>> matrix makepattern +/Pat6 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L + 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} +>> matrix makepattern +/Pat7 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L + 12 0 M -4 8 L 12 4 M 0 10 L stroke} +>> matrix makepattern +/Pat8 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L + -4 0 M 12 8 L -4 4 M 8 10 L stroke} +>> matrix makepattern +/Pat9 exch def +/Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def +/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def +/Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def +/Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def +/Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def +/Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def +/Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def +} def +% +% +%End of PostScript Level 2 code +% +/PatternBgnd { + TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse +} def +% +% Substitute for Level 2 pattern fill codes with +% grayscale if Level 2 support is not selected. +% +/Level1PatternFill { +/Pattern1 {0.250 Density} bind def +/Pattern2 {0.500 Density} bind def +/Pattern3 {0.750 Density} bind def +/Pattern4 {0.125 Density} bind def +/Pattern5 {0.375 Density} bind def +/Pattern6 {0.625 Density} bind def +/Pattern7 {0.875 Density} bind def +} def +% +% Now test for support of Level 2 code +% +Level1 {Level1PatternFill} {Level2PatternFill} ifelse +% +/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont +dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall +currentdict end definefont pop +/MFshow { + { dup 5 get 3 ge + { 5 get 3 eq {gsave} {grestore} ifelse } + {dup dup 0 get findfont exch 1 get scalefont setfont + [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6 + get exch 4 get {show} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq + {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5 + get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div + dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get + show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop + pop aload pop M} ifelse }ifelse }ifelse } + ifelse } + forall} bind def +/MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse } + {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont + 6 get stringwidth pop add} {pop} ifelse} ifelse} forall} bind def +/MLshow { currentpoint stroke M + 0 exch R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/MRshow { currentpoint stroke M + exch dup MFwidth neg 3 -1 roll R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/MCshow { currentpoint stroke M + exch dup MFwidth -2 div 3 -1 roll R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/XYsave { [( ) 1 2 true false 3 ()] } bind def +/XYrestore { [( ) 1 2 true false 4 ()] } bind def +end +%%EndProlog +%%Page: 1 1 +gnudict begin +gsave +50 50 translate +0.100 0.100 scale +90 rotate +0 -5040 translate +0 setgray +newpath +(Helvetica) findfont 200 scalefont setfont +1.000 UL +LTb +640 640 M +0 63 V +0 4097 R +0 -63 V +stroke +640 440 M +[ [(Helvetica) 200.0 0.0 true true 0 ( 0)] +] -66.7 MCshow +1.000 UL +LTb +1433 640 M +0 63 V +0 4097 R +0 -63 V +stroke +1433 440 M +[ [(Helvetica) 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V +13 -149 V +7 -51 V +14 -97 V +12 -73 V +13 -83 V +8 -40 V +22 -109 V +16 -84 V +13 -68 V +29 -125 V +8 -39 V +21 -133 V +13 -67 V +13 -74 V +54 -296 V +20 -193 V +10 -89 V +37 -117 V +0 -1 V +26 -113 V +20 -89 V +9 -91 V +stroke +1.000 UL +LTb +640 4800 N +640 640 L +6340 0 V +0 4160 V +-6340 0 V +Z stroke +1.000 UP +1.000 UL +LTb +stroke +grestore +end +showpage +%%Trailer +%%DocumentFonts: Symbol Helvetica +%%Pages: 1 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/plot.disp b/examples/USER/phonon/3-3D-FCC-Cu-EAM/plot.disp new file mode 100644 index 0000000000..cc70f2baa2 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/plot.disp @@ -0,0 +1,18 @@ +set term post enha colo 20 +set out 'pdisp.eps' + +set xlabel 'q' +set ylabel '{/Symbol n} (THz)' +set xtics ("{/Symbol G}" 0., "X" 0.7071, "W" 1.06066, "X'" 1.41421, "{/Symbol G}" 2.63896, "L" 3.50498) +set xr [0:3.50498] +set yr [0:8.5] +set key at 3.0,8.2 +set grid xtics lt 9 + +plot './disp-ld.dat' u 2:6 w l lt -1 t 'LD',\ + '' u 2:7 w l lt -1 t '', \ + '' u 2:8 w l lt -1 t '',\ + './disp.dat' u 4:5 w p pt 7 lt 1 t 'MD',\ + '' u 4:6 w p pt 7 lt 1 t '',\ + '' u 4:7 w p pt 7 lt 1 t '', \ + 'disp-expr.dat' u 5:2 w p pt 5 lt 3 t 'expr' diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/plot.dos b/examples/USER/phonon/3-3D-FCC-Cu-EAM/plot.dos new file mode 100644 index 0000000000..bf3691a69a --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/plot.dos @@ -0,0 +1,13 @@ +set term post enha colo 20 +set out 'pdos.eps' + +set xlabel '{/Symbol n} (THz)' +set ylabel 'g({/Symbol n})' +set xr [0:8] +set yr [0:0.5] +set key top left +unset ytics + +plot 'dos-ld.dat' u 1:2 w l lt -1 t 'LD',\ + 'dos.dat' u 1:2 w l lt 2 lw 2 t 'MD',\ + 'dos-expr.dat' u 1:2 w l lt 3 lw 2 t 'expr' diff --git a/examples/USER/phonon/4-Graphene/Graphene.bin.6000000 b/examples/USER/phonon/4-Graphene/Graphene.bin.6000000 new file mode 100644 index 0000000000..a48ebe8db9 Binary files /dev/null and b/examples/USER/phonon/4-Graphene/Graphene.bin.6000000 differ diff --git a/examples/USER/phonon/4-Graphene/Graphene.log b/examples/USER/phonon/4-Graphene/Graphene.log new file mode 100644 index 0000000000..697c62822e --- /dev/null +++ b/examples/USER/phonon/4-Graphene/Graphene.log @@ -0,0 +1,1316 @@ +############################################################ +# group name of the atoms under study : all +# total number of atoms in the group : 200 +# dimension of the system : 3 D +# number of atoms per unit cell : 2 +# dimension of the FFT mesh : 10 x 10 x 1 +# number of wait steps before measurement : 1000000 +# frequency of the measurement : 10 +# output result after this many measurement: 50000 +# number of processors used by this run : 4 +############################################################ +# mapping information between lattice indices and atom id +# nx ny nz nucell +10 10 1 2 +# l1 l2 l3 k atom_id +0 0 0 0 1 +0 0 0 1 2 +0 1 0 0 21 +0 1 0 1 22 +0 2 0 0 41 +0 2 0 1 42 +0 3 0 0 61 +0 3 0 1 62 +0 4 0 0 81 +0 4 0 1 82 +0 5 0 0 101 +0 5 0 1 102 +0 6 0 0 121 +0 6 0 1 122 +0 7 0 0 141 +0 7 0 1 142 +0 8 0 0 161 +0 8 0 1 162 +0 9 0 0 181 +0 9 0 1 182 +1 0 0 0 3 +1 0 0 1 4 +1 1 0 0 23 +1 1 0 1 24 +1 2 0 0 43 +1 2 0 1 44 +1 3 0 0 63 +1 3 0 1 64 +1 4 0 0 83 +1 4 0 1 84 +1 5 0 0 103 +1 5 0 1 104 +1 6 0 0 123 +1 6 0 1 124 +1 7 0 0 143 +1 7 0 1 144 +1 8 0 0 163 +1 8 0 1 164 +1 9 0 0 183 +1 9 0 1 184 +2 0 0 0 5 +2 0 0 1 6 +2 1 0 0 25 +2 1 0 1 26 +2 2 0 0 45 +2 2 0 1 46 +2 3 0 0 65 +2 3 0 1 66 +2 4 0 0 85 +2 4 0 1 86 +2 5 0 0 105 +2 5 0 1 106 +2 6 0 0 125 +2 6 0 1 126 +2 7 0 0 145 +2 7 0 1 146 +2 8 0 0 165 +2 8 0 1 166 +2 9 0 0 185 +2 9 0 1 186 +3 0 0 0 7 +3 0 0 1 8 +3 1 0 0 27 +3 1 0 1 28 +3 2 0 0 47 +3 2 0 1 48 +3 3 0 0 67 +3 3 0 1 68 +3 4 0 0 87 +3 4 0 1 88 +3 5 0 0 107 +3 5 0 1 108 +3 6 0 0 127 +3 6 0 1 128 +3 7 0 0 147 +3 7 0 1 148 +3 8 0 0 167 +3 8 0 1 168 +3 9 0 0 187 +3 9 0 1 188 +4 0 0 0 9 +4 0 0 1 10 +4 1 0 0 29 +4 1 0 1 30 +4 2 0 0 49 +4 2 0 1 50 +4 3 0 0 69 +4 3 0 1 70 +4 4 0 0 89 +4 4 0 1 90 +4 5 0 0 109 +4 5 0 1 110 +4 6 0 0 129 +4 6 0 1 130 +4 7 0 0 149 +4 7 0 1 150 +4 8 0 0 169 +4 8 0 1 170 +4 9 0 0 189 +4 9 0 1 190 +5 0 0 0 11 +5 0 0 1 12 +5 1 0 0 31 +5 1 0 1 32 +5 2 0 0 51 +5 2 0 1 52 +5 3 0 0 71 +5 3 0 1 72 +5 4 0 0 91 +5 4 0 1 92 +5 5 0 0 111 +5 5 0 1 112 +5 6 0 0 131 +5 6 0 1 132 +5 7 0 0 151 +5 7 0 1 152 +5 8 0 0 171 +5 8 0 1 172 +5 9 0 0 191 +5 9 0 1 192 +6 0 0 0 13 +6 0 0 1 14 +6 1 0 0 33 +6 1 0 1 34 +6 2 0 0 53 +6 2 0 1 54 +6 3 0 0 73 +6 3 0 1 74 +6 4 0 0 93 +6 4 0 1 94 +6 5 0 0 113 +6 5 0 1 114 +6 6 0 0 133 +6 6 0 1 134 +6 7 0 0 153 +6 7 0 1 154 +6 8 0 0 173 +6 8 0 1 174 +6 9 0 0 193 +6 9 0 1 194 +7 0 0 0 15 +7 0 0 1 16 +7 1 0 0 35 +7 1 0 1 36 +7 2 0 0 55 +7 2 0 1 56 +7 3 0 0 75 +7 3 0 1 76 +7 4 0 0 95 +7 4 0 1 96 +7 5 0 0 115 +7 5 0 1 116 +7 6 0 0 135 +7 6 0 1 136 +7 7 0 0 155 +7 7 0 1 156 +7 8 0 0 175 +7 8 0 1 176 +7 9 0 0 195 +7 9 0 1 196 +8 0 0 0 17 +8 0 0 1 18 +8 1 0 0 37 +8 1 0 1 38 +8 2 0 0 57 +8 2 0 1 58 +8 3 0 0 77 +8 3 0 1 78 +8 4 0 0 97 +8 4 0 1 98 +8 5 0 0 117 +8 5 0 1 118 +8 6 0 0 137 +8 6 0 1 138 +8 7 0 0 157 +8 7 0 1 158 +8 8 0 0 177 +8 8 0 1 178 +8 9 0 0 197 +8 9 0 1 198 +9 0 0 0 19 +9 0 0 1 20 +9 1 0 0 39 +9 1 0 1 40 +9 2 0 0 59 +9 2 0 1 60 +9 3 0 0 79 +9 3 0 1 80 +9 4 0 0 99 +9 4 0 1 100 +9 5 0 0 119 +9 5 0 1 120 +9 6 0 0 139 +9 6 0 1 140 +9 7 0 0 159 +9 7 0 1 160 +9 8 0 0 179 +9 8 0 1 180 +9 9 0 0 199 +9 9 0 1 200 +############################################################ +############################################################ +# Current time step : 1500000 +# Total number of measurements : 50000 +# Average temperature of the measurement : 299.207 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.43378 0 0.0524102 0 -0.00274223 0 -8.43378 0 -0.0524102 0 0.00274223 0 0.0524102 0 8.57877 0 0.0166757 0 -0.0524102 0 -8.57877 0 -0.0166757 0 -0.00274223 0 0.0166757 0 1.58192 0 0.00274223 0 -0.0166757 0 -1.58192 0 -8.43378 0 -0.0524102 -0 0.00274223 0 8.43378 0 0.0524102 -0 -0.00274223 0 -0.0524102 -0 -8.57877 0 -0.0166757 0 0.0524102 -0 8.57877 0 0.0166757 0 0.00274223 0 -0.0166757 0 -1.58192 0 -0.00274223 0 0.0166757 0 1.58192 0 +0 0.1 0 8.45865 -1.57132e-17 0.0313848 -0.0670883 -0.0194283 0.0306074 -7.92913 2.07792 -0.0181389 0.0708635 0.0126554 -0.0339813 0.0313848 0.0670883 8.67588 2.09223e-15 0.0204623 0.00283143 -0.0472365 -0.055147 -8.15204 1.3109 -0.020654 0.0011563 -0.0194283 -0.0306074 0.0204623 -0.00283143 1.53359 -1.94079e-14 0.0260891 0.0246201 -0.0209036 0.00569665 -1.49974 0.313909 -7.92913 -2.07792 -0.0472365 0.055147 0.0260891 -0.0246201 8.45412 -1.45863e-19 0.0369009 -0.0638466 -0.0205221 0.0295213 -0.0181389 -0.0708635 -8.15204 -1.3109 -0.0209036 -0.00569665 0.0369009 0.0638466 8.67941 2.43673e-15 0.0215228 0.00163985 0.0126554 0.0339813 -0.020654 -0.0011563 -1.49974 -0.313909 -0.0205221 -0.0295213 0.0215228 -0.00163985 1.53362 -1.94137e-14 +0 0.2 0 8.30566 4.00549e-20 0.0175437 -0.0455312 0.00373773 -0.00519943 -6.35143 3.49184 0.0423392 0.052135 -0.000786938 0.00551899 0.0175437 0.0455312 9.03774 -3.02882e-19 -0.00728692 -0.01393 -0.0334937 -0.0392115 -7.18405 2.19161 0.0109126 0.0108956 0.00373773 0.00519943 -0.00728692 0.01393 1.36922 -1.09861e-20 -0.00605697 -0.00203537 0.00362706 -0.00467695 -1.24519 0.513571 -6.35143 -3.49184 -0.0334937 0.0392115 -0.00605697 0.00203537 8.31261 0 -0.0217653 -0.0699163 0.00483789 -0.00393172 0.0423392 -0.052135 -7.18405 -2.19161 0.00362706 0.00467695 -0.0217653 0.0699163 9.02324 1.98725e-20 -0.00436058 -0.00383778 -0.000786938 -0.00551899 0.0109126 -0.0108956 -1.24519 -0.513571 0.00483789 0.00393172 -0.00436058 0.00383778 1.3692 -7.61083e-21 +0 0.3 0 7.83341 6.94766e-19 -0.00282051 0.0254569 0.0120837 0.0135292 -4.05366 3.46921 0.000286961 -0.0229977 -0.017155 -0.00422589 -0.00282051 -0.0254569 9.30184 8.95685e-20 0.0098689 0.0241304 -0.0264623 -0.0128054 -5.59148 2.21746 -0.0183196 -0.0166895 0.0120837 -0.0135292 0.0098689 -0.0241304 1.16557 3.34697e-16 -0.000829028 -0.0184485 0.00880719 0.0231862 -0.924326 0.521473 -4.05366 -3.46921 -0.0264623 0.0128054 -0.000829028 0.0184485 7.82731 -3.81028e-16 0.00703505 -0.0214573 -0.00689318 -0.0157676 0.000286961 0.0229977 -5.59148 -2.21746 0.00880719 -0.0231862 0.00703505 0.0214573 9.27492 1.90232e-16 0.00156962 0.024344 -0.017155 0.00422589 -0.0183196 0.0166895 -0.924326 -0.521473 -0.00689318 0.0157676 0.00156962 -0.024344 1.16598 3.50642e-16 +0 0.4 0 7.54342 -1.14964e-16 -0.000232356 0.00422193 0.00728633 -0.00626353 -2.26509 2.18353 -0.00956879 -0.0049884 0.00373069 -0.00570847 -0.000232356 -0.00422193 9.42377 2.56155e-20 0.0252172 -0.0198511 0.0118469 0.00429529 -4.39389 1.2605 -0.0102005 0.0345637 0.00728633 0.00626353 0.0252172 0.0198511 0.966017 -7.29181e-21 -0.00409151 0.00379111 -0.0329568 -0.0144462 -0.638619 0.316828 -2.26509 -2.18353 0.0118469 -0.00429529 -0.00409151 -0.00379111 7.52769 -9.53305e-17 0.00248561 -0.00832107 -0.0102668 0.00734491 -0.00956879 0.0049884 -4.39389 -1.2605 -0.0329568 0.0144462 0.00248561 0.00832107 9.44137 2.61678e-20 0.0209772 -0.026983 0.00373069 0.00570847 -0.0102005 -0.0345637 -0.638619 -0.316828 -0.0102668 -0.00734491 0.0209772 0.026983 0.966374 2.33338e-20 +0 0.5 0 7.34625 0 -0.0263858 0 -0.000941422 0 -1.39345 0 0.00211181 0 -0.00315799 0 -0.0263858 0 9.62558 0 0.00110422 0 0.0189518 0 -4.09894 0 0.0183559 0 -0.000941422 0 0.00110422 0 0.890538 0 0.00768048 0 0.019276 0 -0.528655 0 -1.39345 0 0.0189518 0 0.00768048 0 7.36223 0 -0.015523 0 -0.00307506 0 0.00211181 0 -4.09894 0 0.019276 0 -0.015523 0 9.65688 0 0.00925491 0 -0.00315799 0 0.0183559 0 -0.528655 0 -0.00307506 0 0.00925491 0 0.892194 0 +0 0.6 0 7.54342 1.14964e-16 -0.000232356 -0.00422193 0.00728633 0.00626353 -2.26509 -2.18353 -0.00956879 0.0049884 0.00373069 0.00570847 -0.000232356 0.00422193 9.42377 -2.56155e-20 0.0252172 0.0198511 0.0118469 -0.00429529 -4.39389 -1.2605 -0.0102005 -0.0345637 0.00728633 -0.00626353 0.0252172 -0.0198511 0.966017 7.29181e-21 -0.00409151 -0.00379111 -0.0329568 0.0144462 -0.638619 -0.316828 -2.26509 2.18353 0.0118469 0.00429529 -0.00409151 0.00379111 7.52769 9.53305e-17 0.00248561 0.00832107 -0.0102668 -0.00734491 -0.00956879 -0.0049884 -4.39389 1.2605 -0.0329568 -0.0144462 0.00248561 -0.00832107 9.44137 -2.61678e-20 0.0209772 0.026983 0.00373069 -0.00570847 -0.0102005 0.0345637 -0.638619 0.316828 -0.0102668 0.00734491 0.0209772 -0.026983 0.966374 -2.33338e-20 +0 0.7 0 7.83341 -6.94766e-19 -0.00282051 -0.0254569 0.0120837 -0.0135292 -4.05366 -3.46921 0.000286961 0.0229977 -0.017155 0.00422589 -0.00282051 0.0254569 9.30184 -8.95685e-20 0.0098689 -0.0241304 -0.0264623 0.0128054 -5.59148 -2.21746 -0.0183196 0.0166895 0.0120837 0.0135292 0.0098689 0.0241304 1.16557 -3.34697e-16 -0.000829028 0.0184485 0.00880719 -0.0231862 -0.924326 -0.521473 -4.05366 3.46921 -0.0264623 -0.0128054 -0.000829028 -0.0184485 7.82731 3.81028e-16 0.00703505 0.0214573 -0.00689318 0.0157676 0.000286961 -0.0229977 -5.59148 2.21746 0.00880719 0.0231862 0.00703505 -0.0214573 9.27492 -1.90232e-16 0.00156962 -0.024344 -0.017155 -0.00422589 -0.0183196 -0.0166895 -0.924326 0.521473 -0.00689318 -0.0157676 0.00156962 0.024344 1.16598 -3.50642e-16 +0 0.8 0 8.30566 -4.00549e-20 0.0175437 0.0455312 0.00373773 0.00519943 -6.35143 -3.49184 0.0423392 -0.052135 -0.000786938 -0.00551899 0.0175437 -0.0455312 9.03774 3.02882e-19 -0.00728692 0.01393 -0.0334937 0.0392115 -7.18405 -2.19161 0.0109126 -0.0108956 0.00373773 -0.00519943 -0.00728692 -0.01393 1.36922 1.09861e-20 -0.00605697 0.00203537 0.00362706 0.00467695 -1.24519 -0.513571 -6.35143 3.49184 -0.0334937 -0.0392115 -0.00605697 -0.00203537 8.31261 0 -0.0217653 0.0699163 0.00483789 0.00393172 0.0423392 0.052135 -7.18405 2.19161 0.00362706 -0.00467695 -0.0217653 -0.0699163 9.02324 -1.98725e-20 -0.00436058 0.00383778 -0.000786938 0.00551899 0.0109126 0.0108956 -1.24519 0.513571 0.00483789 -0.00393172 -0.00436058 -0.00383778 1.3692 7.61083e-21 +0 0.9 0 8.45865 1.57132e-17 0.0313848 0.0670883 -0.0194283 -0.0306074 -7.92913 -2.07792 -0.0181389 -0.0708635 0.0126554 0.0339813 0.0313848 -0.0670883 8.67588 -2.09223e-15 0.0204623 -0.00283143 -0.0472365 0.055147 -8.15204 -1.3109 -0.020654 -0.0011563 -0.0194283 0.0306074 0.0204623 0.00283143 1.53359 1.94079e-14 0.0260891 -0.0246201 -0.0209036 -0.00569665 -1.49974 -0.313909 -7.92913 2.07792 -0.0472365 -0.055147 0.0260891 0.0246201 8.45412 1.45863e-19 0.0369009 0.0638466 -0.0205221 -0.0295213 -0.0181389 0.0708635 -8.15204 1.3109 -0.0209036 0.00569665 0.0369009 -0.0638466 8.67941 -2.43673e-15 0.0215228 -0.00163985 0.0126554 -0.0339813 -0.020654 0.0011563 -1.49974 0.313909 -0.0205221 0.0295213 0.0215228 0.00163985 1.53362 1.94137e-14 +0.1 0 0 8.63405 -2.30479e-15 -0.251505 0.0902588 -0.0200921 0.0283569 -8.10842 1.50294 0.226912 0.210491 0.0138952 -0.0318501 -0.251505 -0.0902588 8.40011 2.08034e-16 0.0145352 -0.0274183 0.261995 0.390068 -7.87351 1.85334 -0.00849917 0.0299827 -0.0200921 -0.0283569 0.0145352 0.0274183 1.50592 -1.51669e-19 0.0237586 0.025603 -0.0189573 -0.0250725 -1.4727 0.308256 -8.10842 -1.50294 0.261995 -0.390068 0.0237586 -0.025603 8.6529 -2.37234e-15 -0.249272 0.0921308 -0.0179517 0.0299637 0.226912 -0.210491 -7.87351 -1.85334 -0.0189573 0.0250725 -0.249272 -0.0921308 8.39931 -1.40264e-16 0.0134885 -0.0286662 0.0138952 0.0318501 -0.00849917 -0.0299827 -1.4727 -0.308256 -0.0179517 -0.0299637 0.0134885 0.0286662 1.50603 -1.5239e-19 +0.1 0.1 0 8.55059 -4.58596e-15 0.0741026 0.00258149 0.00617343 -0.0119093 -7.35771 3.51319 0.142452 0.314926 -0.000811073 0.013106 0.0741026 -0.00258149 8.41889 4.6169e-15 0.0333381 0.03106 0.141101 0.313651 -7.48064 3.12486 -0.0432306 -0.0147286 0.00617343 0.0119093 0.0333381 -0.03106 1.53352 3.88207e-14 -0.00850281 -0.00738503 -0.0194674 0.0412184 -1.39771 0.627467 -7.35771 -3.51319 0.141101 -0.313651 -0.00850281 0.00738503 8.55113 -3.42424e-15 0.0756176 -0.00285049 0.00479192 -0.0100499 0.142452 -0.314926 -7.48064 -3.12486 -0.0194674 -0.0412184 0.0756176 0.00285049 8.41643 4.18376e-15 0.0345653 0.0296789 -0.000811073 -0.013106 -0.0432306 0.0147286 -1.39771 -0.627467 0.00479192 0.0100499 0.0345653 -0.0296789 1.53341 3.87217e-14 +0.1 0.2 0 8.30095 4.0364e-16 0.265703 -0.160554 0.00364984 0.00646589 -5.64274 4.77479 0.0682908 0.30432 -0.00727003 -0.00287914 0.265703 0.160554 8.64369 -1.53714e-17 0.00553504 0.00923083 0.109312 0.347206 -6.42802 3.98624 -0.00977231 -0.00505745 0.00364984 -0.00646589 0.00553504 -0.00923083 1.40387 -4.46624e-21 0.000176312 0.00915034 -0.000973676 0.0115559 -1.12516 0.817381 -5.64274 -4.77479 0.109312 -0.347206 0.000176312 -0.00915034 8.3107 5.35033e-18 0.258973 0.21621 0.00535343 0.00750946 0.0682908 -0.30432 -6.42802 -3.98624 -0.000973676 -0.0115559 0.258973 -0.21621 8.63608 4.45789e-18 0.00679814 0.00935269 -0.00727003 0.00287914 -0.00977231 0.00505745 -1.12516 -0.817381 0.00535343 -0.00750946 0.00679814 -0.00935269 1.40388 -9.47936e-21 +0.1 0.3 0 8.07942 4.12949e-18 0.309064 -0.377879 0.00173586 -0.00294258 -3.52027 4.87836 0.119234 0.319026 -0.000694822 0.00354954 0.309064 0.377879 9.03444 0 -0.0228809 0.00448359 0.0819298 0.352166 -5.11623 4.01776 0.014002 -0.0206977 0.00173586 0.00294258 -0.0228809 -0.00448359 1.22781 9.55736e-17 0.00138604 -0.00254744 -0.00489154 -0.00386447 -0.810321 0.832361 -3.52027 -4.87836 0.0819298 -0.352166 0.00138604 0.00254744 8.07434 -3.80929e-16 0.30058 0.399244 -0.00199777 0.000117229 0.119234 -0.319026 -5.11623 -4.01776 -0.00489154 0.00386447 0.30058 -0.399244 8.95394 3.78733e-16 -0.000533918 -0.00473074 -0.000694822 -0.00354954 0.014002 0.0206977 -0.810321 -0.832361 -0.00199777 -0.000117229 -0.000533918 0.00473074 1.22817 -5.9246e-21 +0.1 0.4 0 7.71431 1.0075e-19 0.216823 -0.588502 0.00192685 0.00208906 -1.70989 3.6255 0.100616 0.308962 0.000374888 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-0.00144585 0.00369801 -0.00175125 0.0113649 1.05882 -1.79447e-21 +0.8 0.7 0 8.44279 -1.48945e-17 0.467909 0.412435 -0.0130823 0.0107745 -2.21607 -5.79428 0.514935 -0.441774 0.015507 0.0057977 0.467909 -0.412435 8.53553 7.61556e-18 -0.0105555 0.0122451 0.514098 -0.476858 -3.47809 -5.16338 0.0152163 0.00441973 -0.0130823 -0.0107745 -0.0105555 -0.0122451 1.22619 -1.45836e-21 -0.000929868 0.0255557 -0.00131933 0.0143198 -0.540227 -1.02565 -2.21607 5.79428 0.514098 0.476858 -0.000929868 -0.0255557 8.46518 1.32803e-17 0.491496 -0.385299 -0.0208094 0.0129344 0.514935 0.441774 -3.47809 5.16338 -0.00131933 -0.0143198 0.491496 0.385299 8.53694 5.85757e-16 -0.0104298 0.00845354 0.015507 -0.0057977 0.0152163 -0.00441973 -0.540227 1.02565 -0.0208094 -0.0129344 -0.0104298 -0.00845354 1.22643 -1.45836e-21 +0.8 0.8 0 8.60518 1.19675e-15 0.176949 -0.0106355 -0.0103977 -0.0440199 -4.43377 -5.65462 0.489407 -0.405262 -0.0263389 0.035486 0.176949 0.0106355 8.48113 3.75843e-17 0.0131756 -0.0188704 0.49878 -0.391594 -5.0559 -5.22764 -0.0233339 0.00221186 -0.0103977 0.0440199 0.0131756 0.0188704 1.3496 -1.93233e-20 0.0411777 -0.0115523 0.00638598 -0.0167764 -0.860413 -1.01017 -4.43377 5.65462 0.49878 0.391594 0.0411777 0.0115523 8.64331 7.74498e-16 0.180004 0.0079658 -0.0182384 -0.038277 0.489407 0.405262 -5.0559 5.22764 0.00638598 0.0167764 0.180004 -0.0079658 8.47344 -1.189e-17 0.00961192 -0.0155531 -0.0263389 -0.035486 -0.0233339 -0.00221186 -0.860413 1.01017 -0.0182384 0.038277 0.00961192 0.0155531 1.34965 -4.15633e-20 +0.8 0.9 0 8.83759 -1.64502e-17 -0.00832215 -0.210167 -0.0369982 0.0590382 -6.19758 -4.50779 0.374212 -0.495357 0.0641367 -0.0260974 -0.00832215 0.210167 8.1724 -2.15942e-15 0.034618 0.00190216 0.404459 -0.5232 -5.9421 -4.31628 -0.0264526 -0.0226986 -0.0369982 -0.0590382 0.034618 -0.00190216 1.40934 4.01878e-15 -0.000955615 0.0719511 -0.0357632 -0.0193013 -1.12948 -0.820754 -6.19758 4.50779 0.404459 0.5232 -0.000955615 -0.0719511 8.82698 -5.58268e-18 -0.01898 0.171264 -0.0401379 0.058763 0.374212 0.495357 -5.9421 4.31628 -0.0357632 0.0193013 -0.01898 -0.171264 8.1601 -1.90199e-15 0.0406064 0.00544234 0.0641367 0.0260974 -0.0264526 0.0226986 -1.12948 0.820754 -0.0401379 -0.058763 0.0406064 -0.00544234 1.40955 4.09985e-15 +0.9 0 0 8.63405 2.30479e-15 -0.251505 -0.0902588 -0.0200921 -0.0283569 -8.10842 -1.50294 0.226912 -0.210491 0.0138952 0.0318501 -0.251505 0.0902588 8.40011 -2.08034e-16 0.0145352 0.0274183 0.261995 -0.390068 -7.87351 -1.85334 -0.00849917 -0.0299827 -0.0200921 0.0283569 0.0145352 -0.0274183 1.50592 1.51669e-19 0.0237586 -0.025603 -0.0189573 0.0250725 -1.4727 -0.308256 -8.10842 1.50294 0.261995 0.390068 0.0237586 0.025603 8.6529 2.37234e-15 -0.249272 -0.0921308 -0.0179517 -0.0299637 0.226912 0.210491 -7.87351 1.85334 -0.0189573 -0.0250725 -0.249272 0.0921308 8.39931 1.40264e-16 0.0134885 0.0286662 0.0138952 -0.0318501 -0.00849917 0.0299827 -1.4727 0.308256 -0.0179517 0.0299637 0.0134885 -0.0286662 1.50603 1.5239e-19 +0.9 0.1 0 8.42584 2.70096e-16 -0.223362 0.113625 0.0220277 -0.0240138 -7.49323 0.564822 0.0749818 -0.246975 -0.0228339 0.0239256 -0.223362 -0.113625 8.59433 -3.40063e-16 0.0046716 0.0171238 0.0931642 -0.378557 -7.51854 -0.560214 -0.00385235 -0.0168206 0.0220277 0.0240138 0.0046716 -0.0171238 1.43597 -1.23961e-20 -0.0266861 -0.0240549 -0.00819989 0.0167034 -1.42289 9.65391e-05 -7.49323 -0.564822 0.0931642 0.378557 -0.0266861 0.0240549 8.41187 4.01394e-16 -0.212026 -0.238168 0.0268477 -0.0236189 0.0749818 0.246975 -7.51854 0.560214 -0.00819989 -0.0167034 -0.212026 0.238168 8.58863 -2.87294e-16 0.00778602 0.0165402 -0.0228339 -0.0239256 -0.00385235 0.0168206 -1.42289 -9.65391e-05 0.0268477 0.0236189 0.00778602 -0.0165402 1.436 1.53128e-20 +0.9 0.2 0 8.12857 -9.79793e-18 -0.377876 0.38894 -0.000343405 -0.00629038 -5.76239 1.91463 0.141524 -0.370519 0.00141859 0.00568815 -0.377876 -0.38894 9.01877 -1.28889e-17 -0.0129337 0.000141383 0.113209 -0.319084 -6.45811 0.192513 0.0126703 0.00118444 -0.000343405 0.00629038 -0.0129337 -0.000141383 1.23314 2.00069e-20 0.00130538 0.00466854 0.0119047 -0.00138135 -1.14927 0.198079 -5.76239 -1.91463 0.113209 0.319084 0.00130538 -0.00466854 8.05339 7.53541e-19 -0.258558 -0.404545 -0.00156279 0.00602997 0.141524 0.370519 -6.45811 -0.192513 0.0119047 0.00138135 -0.258558 0.404545 8.84439 1.12434e-18 -0.0145407 -0.00069735 0.00141859 -0.00568815 0.0126703 -0.00118444 -1.14927 -0.198079 -0.00156279 -0.00602997 -0.0145407 0.00069735 1.23393 2.19666e-20 +0.9 0.3 0 7.77495 2.4616e-16 -0.289729 0.695422 0.000683829 -0.00114263 -3.58562 1.97544 0.124869 -0.3843 -0.00158902 0.00384086 -0.289729 -0.695422 9.47484 2.84664e-18 -0.000583914 0.00602021 0.100318 -0.366617 -5.21033 0.230584 -0.00143759 -0.00699352 0.000683829 0.00114263 -0.000583914 -0.00602021 1.03035 9.11477e-23 0.00487954 0.00411411 -0.00054423 0.00350882 -0.810291 0.197541 -3.58562 -1.97544 0.100318 0.366617 0.00487954 -0.00411411 7.76304 -1.48568e-18 -0.28318 -0.633743 -0.00443895 0.00210722 0.124869 0.3843 -5.21033 -0.230584 -0.00054423 -0.00350882 -0.28318 0.633743 9.45988 8.49158e-18 0.00434765 0.00257477 -0.00158902 -0.00384086 -0.00143759 0.00699352 -0.810291 -0.197541 -0.00443895 -0.00210722 0.00434765 -0.00257477 1.03146 -1.36722e-21 +0.9 0.4 0 7.45633 0 -0.0760299 0.724612 0.00419325 -0.00405942 -1.6566 0.595403 0.118471 -0.370445 0.00172486 0.00112447 -0.0760299 -0.724612 9.47178 -4.75471e-17 0.0148549 -0.0136077 0.128203 -0.341289 -4.00017 -0.565391 -0.0192926 0.0336313 0.00419325 0.00405942 0.0148549 0.0136077 0.891552 1.09377e-21 0.00837614 -0.00222887 -0.0134586 -0.0254702 -0.528961 -6.57486e-05 -1.6566 -0.595403 0.128203 0.341289 0.00837614 0.00222887 7.45066 -1.62559e-19 -0.0889062 -0.775074 -0.00632101 -0.000849709 0.118471 0.370445 -4.00017 0.565391 -0.0134586 0.0254702 -0.0889062 0.775074 9.4849 0 0.00548214 -0.0152279 0.00172486 -0.00112447 -0.0192926 -0.0336313 -0.528961 6.57486e-05 -0.00632101 0.000849709 0.00548214 0.0152279 0.890692 4.19279e-21 +0.9 0.5 0 7.55096 -2.84095e-17 0.121321 0.728952 0.00679023 -0.0131928 -0.970281 -1.45087 0.145261 -0.297711 0.00562778 0.00929034 0.121321 -0.728952 9.38241 2.02423e-21 0.00355567 0.00168225 0.134827 -0.305834 -3.35631 -1.76391 -2.10463e-05 -0.00238178 0.00679023 0.0131928 0.00355567 -0.00168225 0.91615 6.10689e-21 0.00731277 0.0134426 -0.0047921 0.00605364 -0.447806 -0.328315 -0.970281 1.45087 0.134827 0.305834 0.00731277 -0.0134426 7.52353 2.37859e-17 0.128897 -0.717884 0.0126249 -0.0124192 0.145261 0.297711 -3.35631 1.76391 -0.0047921 -0.00605364 0.128897 0.717884 9.39355 -8.92166e-17 0.00569791 -0.00443192 0.00562778 -0.00929034 -2.10463e-05 0.00238178 -0.447806 0.328315 0.0126249 0.0124192 0.00569791 0.00443192 0.91576 -2.38934e-17 +0.9 0.6 0 7.71431 -1.0075e-19 0.216823 0.588502 0.00192685 -0.00208906 -1.70989 -3.6255 0.100616 -0.308962 0.000374888 0.00993274 0.216823 -0.588502 9.30777 -6.86006e-19 -0.0131914 0.00345089 0.103711 -0.345527 -3.98014 -3.18278 0.0129885 0.00281918 0.00192685 0.00208906 -0.0131914 -0.00345089 1.02338 -2.55213e-21 -0.00815596 0.0031642 0.00610477 0.013381 -0.534177 -0.630633 -1.70989 3.6255 0.103711 0.345527 -0.00815596 -0.0031642 7.73745 1.47119e-20 0.284407 -0.625697 -0.00833917 0.0079839 0.100616 0.308962 -3.98014 3.18278 0.00610477 -0.013381 0.284407 0.625697 9.31171 1.48596e-18 -0.0123119 0.00598778 0.000374888 -0.00993274 0.0129885 -0.00281918 -0.534177 0.630633 -0.00833917 -0.0079839 -0.0123119 -0.00598778 1.02312 4.77873e-17 +0.9 0.7 0 8.07942 -4.12949e-18 0.309064 0.377879 0.00173586 0.00294258 -3.52027 -4.87836 0.119234 -0.319026 -0.000694822 -0.00354954 0.309064 -0.377879 9.03444 0 -0.0228809 -0.00448359 0.0819298 -0.352166 -5.11623 -4.01776 0.014002 0.0206977 0.00173586 -0.00294258 -0.0228809 0.00448359 1.22781 -9.55736e-17 0.00138604 0.00254744 -0.00489154 0.00386447 -0.810321 -0.832361 -3.52027 4.87836 0.0819298 0.352166 0.00138604 -0.00254744 8.07434 3.80929e-16 0.30058 -0.399244 -0.00199777 -0.000117229 0.119234 0.319026 -5.11623 4.01776 -0.00489154 -0.00386447 0.30058 0.399244 8.95394 -3.78733e-16 -0.000533918 0.00473074 -0.000694822 0.00354954 0.014002 -0.0206977 -0.810321 0.832361 -0.00199777 0.000117229 -0.000533918 -0.00473074 1.22817 5.9246e-21 +0.9 0.8 0 8.30095 -4.0364e-16 0.265703 0.160554 0.00364984 -0.00646589 -5.64274 -4.77479 0.0682908 -0.30432 -0.00727003 0.00287914 0.265703 -0.160554 8.64369 1.53714e-17 0.00553504 -0.00923083 0.109312 -0.347206 -6.42802 -3.98624 -0.00977231 0.00505745 0.00364984 0.00646589 0.00553504 0.00923083 1.40387 4.46624e-21 0.000176312 -0.00915034 -0.000973676 -0.0115559 -1.12516 -0.817381 -5.64274 4.77479 0.109312 0.347206 0.000176312 0.00915034 8.3107 -5.35033e-18 0.258973 -0.21621 0.00535343 -0.00750946 0.0682908 0.30432 -6.42802 3.98624 -0.000973676 0.0115559 0.258973 0.21621 8.63608 -4.45789e-18 0.00679814 -0.00935269 -0.00727003 -0.00287914 -0.00977231 -0.00505745 -1.12516 0.817381 0.00535343 0.00750946 0.00679814 0.00935269 1.40388 9.47936e-21 +0.9 0.9 0 8.55059 4.58596e-15 0.0741026 -0.00258149 0.00617343 0.0119093 -7.35771 -3.51319 0.142452 -0.314926 -0.000811073 -0.013106 0.0741026 0.00258149 8.41889 -4.6169e-15 0.0333381 -0.03106 0.141101 -0.313651 -7.48064 -3.12486 -0.0432306 0.0147286 0.00617343 -0.0119093 0.0333381 0.03106 1.53352 -3.88207e-14 -0.00850281 0.00738503 -0.0194674 -0.0412184 -1.39771 -0.627467 -7.35771 3.51319 0.141101 0.313651 -0.00850281 -0.00738503 8.55113 3.42424e-15 0.0756176 0.00285049 0.00479192 0.0100499 0.142452 0.314926 -7.48064 3.12486 -0.0194674 0.0412184 0.0756176 -0.00285049 8.41643 -4.18376e-15 0.0345653 -0.0296789 -0.000811073 0.013106 -0.0432306 -0.0147286 -1.39771 0.627467 0.00479192 -0.0100499 0.0345653 0.0296789 1.53341 -3.87217e-14 +############################################################ +# Current time step : 2000000 +# Total number of measurements : 100000 +# Average temperature of the measurement : 298.827 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.50129 0 -0.0787281 0 -0.00158637 0 -8.50129 0 0.0787281 0 0.00158637 0 -0.0787281 0 8.61822 0 0.0260991 0 0.0787281 0 -8.61822 0 -0.0260991 0 -0.00158637 0 0.0260991 0 1.58192 0 0.00158637 0 -0.0260991 0 -1.58192 0 -8.50129 0 0.0787281 0 0.00158637 0 8.50129 0 -0.0787281 0 -0.00158637 0 0.0787281 0 -8.61822 0 -0.0260991 0 -0.0787281 0 8.61822 0 0.0260991 0 0.00158637 0 -0.0260991 0 -1.58192 0 -0.00158637 0 0.0260991 0 1.58192 0 +0 0.1 0 8.40652 4.75293e-20 -0.0340813 -0.0287383 -0.0158298 0.00724236 -7.87944 2.066 0.0387474 0.0223779 0.0139965 -0.0103043 -0.0340813 0.0287383 8.6581 5.56169e-20 0.0191271 0.00347796 0.0242471 -0.0357534 -8.12902 1.3056 -0.0194244 0.000396576 -0.0158298 -0.00724236 0.0191271 -0.00347796 1.52162 1.45696e-21 0.0167525 0.00333107 -0.0194481 0.00625457 -1.48802 0.311461 -7.87944 -2.066 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-0.00717368 0.013046 0.0104067 0.000773718 -0.00749928 1.41742 -3.59643e-21 -0.0169903 -0.00987614 -0.00104596 0.00866462 -1.40427 2.47496e-05 -7.53446 -0.571971 0.141673 0.328727 -0.0169903 0.00987614 8.45549 -2.74909e-16 -0.268569 -0.190094 0.0169204 -0.00901327 0.124834 0.31401 -7.60065 0.562457 -0.00104596 -0.00866462 -0.268569 0.190094 8.68662 2.69322e-16 0.00110495 0.00828551 -0.0137705 -0.00995147 -0.00060705 0.00717368 -1.40427 -2.47496e-05 0.0169204 0.00901327 0.00110495 -0.00828551 1.41759 -4.92802e-21 +0.9 0.2 0 8.17733 -8.8868e-19 -0.343057 0.405928 0.00338144 0.00177738 -5.80737 1.93844 0.108921 -0.399827 -0.00353837 -0.00228291 -0.343057 -0.405928 9.04988 -5.13211e-18 -0.00645654 -0.00849911 0.109073 -0.309502 -6.50102 0.226522 0.00784324 0.00829039 0.00338144 -0.00177738 -0.00645654 0.00849911 1.21892 3.58035e-16 0.00357466 0.00683041 0.0079073 -0.00331284 -1.13655 0.195684 -5.80737 -1.93844 0.109073 0.309502 0.00357466 -0.00683041 8.12453 2.98094e-18 -0.277077 -0.393153 -0.00275749 0.00732413 0.108921 0.399827 -6.50102 -0.226522 0.0079073 0.00331284 -0.277077 0.393153 8.97188 -1.21046e-18 -0.00887238 -0.00267509 -0.00353837 0.00228291 0.00784324 -0.00829039 -1.13655 -0.195684 -0.00275749 -0.00732413 -0.00887238 0.00267509 1.21936 3.83917e-16 +0.9 0.3 0 7.67955 2.972e-18 -0.291095 0.644629 0.00143188 3.35908e-05 -3.51844 1.9242 0.116919 -0.363656 -0.00371489 0.00168133 -0.291095 -0.644629 9.35273 2.146e-17 -0.00770813 0.00349393 0.076963 -0.345234 -5.09285 0.250633 0.00578421 -0.00545269 0.00143188 -3.35908e-05 -0.00770813 -0.00349393 1.04264 -3.64195e-22 0.00256353 0.00199781 0.00152429 0.000459699 -0.821459 0.200208 -3.51844 -1.9242 0.076963 0.345234 0.00256353 -0.00199781 7.67586 -2.60081e-18 -0.265377 -0.610114 -0.00125119 0.00233684 0.116919 0.363656 -5.09285 -0.250633 0.00152429 -0.000459699 -0.265377 0.610114 9.35528 2.37655e-17 0.00109819 0.000709691 -0.00371489 -0.00168133 0.00578421 0.00545269 -0.821459 -0.200208 -0.00125119 -0.00233684 0.00109819 -0.000709691 1.04345 -9.10489e-23 +0.9 0.4 0 7.49359 0 -0.0780031 0.744491 -0.00136418 -0.00460224 -1.70801 0.618613 0.0973452 -0.356089 0.00321238 -0.00489303 -0.0780031 -0.744491 9.438 -5.98111e-20 0.00518371 -0.0165406 0.122616 -0.323009 -3.91884 -0.576286 -0.0179129 0.0192533 -0.00136418 0.00460224 0.00518371 0.0165406 0.89957 5.82885e-20 0.00886796 0.00303325 -0.0148197 -0.0144804 -0.536528 0.000309382 -1.70801 -0.618613 0.122616 0.323009 0.00886796 -0.00303325 7.47295 2.39153e-17 -0.0884908 -0.756955 -0.00513068 -0.0035754 0.0973452 0.356089 -3.91884 0.576286 -0.0148197 0.0144804 -0.0884908 0.756955 9.43851 4.51649e-17 -0.00314969 -0.00909405 0.00321238 0.00489303 -0.0179129 -0.0192533 -0.536528 -0.000309382 -0.00513068 0.0035754 -0.00314969 0.00909405 0.899069 2.62221e-20 +0.9 0.5 0 7.5355 2.22681e-17 0.102694 0.736126 0.00389009 -0.0125533 -1.00014 -1.48807 0.14304 -0.30493 0.00368795 0.000876021 0.102694 -0.736126 9.36407 -8.88021e-17 0.0119537 -0.00905044 0.141687 -0.296577 -3.37022 -1.76963 -0.00182226 0.00322484 0.00389009 0.0125533 0.0119537 0.00905044 0.912015 5.36994e-17 0.00401773 0.00738802 -0.000987723 -0.000410929 -0.442179 -0.323006 -1.00014 1.48807 0.141687 0.296577 0.00401773 -0.00738802 7.53697 1.51365e-18 0.112363 -0.729347 0.00653709 -0.00809126 0.14304 0.30493 -3.37022 1.76963 -0.000987723 0.000410929 0.112363 0.729347 9.36179 7.0082e-19 0.00838415 -0.0102649 0.00368795 -0.000876021 -0.00182226 -0.00322484 -0.442179 0.323006 0.00653709 0.00809126 0.00838415 0.0102649 0.911911 2.38651e-17 +0.9 0.6 0 7.6897 -8.619e-17 0.237941 0.602298 -0.00218147 -0.00189283 -1.71132 -3.64003 0.126147 -0.320159 -0.000114748 0.00741315 0.237941 -0.602298 9.33537 1.38207e-18 -0.00497363 -0.00241156 0.0992626 -0.350591 -3.99543 -3.19628 0.00307089 0.00270641 -0.00218147 0.00189283 -0.00497363 0.00241156 1.03029 -4.77361e-17 0.000184802 0.00274839 0.00269043 0.000591882 -0.54144 -0.6384 -1.71132 3.64003 0.0992626 0.350591 0.000184802 -0.00274839 7.70788 2.61778e-18 0.302259 -0.613714 -0.00532066 0.00132936 0.126147 0.320159 -3.99543 3.19628 0.00269043 -0.000591882 0.302259 0.613714 9.33231 6.52528e-22 0.000151554 -0.00149668 -0.000114748 -0.00741315 0.00307089 -0.00270641 -0.54144 0.6384 -0.00532066 -0.00132936 0.000151554 0.00149668 1.03104 1.18364e-21 +0.9 0.7 0 8.04887 -3.74254e-16 0.323137 0.396528 0.0010006 0.00620262 -3.50288 -4.88495 0.1231 -0.333488 0.00328241 -0.0044201 0.323137 -0.396528 9.09011 -6.85477e-16 -0.0186903 -0.0078381 0.0926365 -0.364018 -5.12607 -4.08354 0.00838502 0.0192153 0.0010006 -0.00620262 -0.0186903 0.0078381 1.23113 6.68612e-16 0.016384 -0.00304479 0.000508016 -0.00554756 -0.813085 -0.835081 -3.50288 4.88495 0.0926365 0.364018 0.016384 0.00304479 8.06465 -1.40397e-17 0.327421 -0.392737 -0.00961799 -0.0142202 0.1231 0.333488 -5.12607 4.08354 0.000508016 0.00554756 0.327421 0.392737 9.01767 -3.80525e-16 0.00195527 -0.00398771 0.00328241 0.0044201 0.00838502 -0.0192153 -0.813085 0.835081 -0.00961799 0.0142202 0.00195527 0.00398771 1.23139 7.83069e-16 +0.9 0.8 0 8.30387 2.31074e-15 0.231124 0.194594 0.0122518 -0.0115456 -5.64751 -4.7867 0.105253 -0.323475 -0.0170273 0.00211663 0.231124 -0.194594 8.624 3.81038e-16 -0.00276387 -0.00702462 0.104699 -0.301291 -6.42898 -3.98131 -0.00179765 0.00753673 0.0122518 0.0115456 -0.00276387 0.00702462 1.40826 3.9146e-15 -0.00206352 -0.0164091 0.00636687 -0.00428615 -1.12889 -0.820186 -5.64751 4.7867 0.104699 0.301291 -0.00206352 0.0164091 8.32011 2.23385e-15 0.239536 -0.173498 0.0114605 -0.0119925 0.105253 0.323475 -6.42898 3.98131 0.00636687 0.00428615 0.239536 0.173498 8.62414 -5.00006e-17 -0.00306853 -0.00705707 -0.0170273 -0.00211663 -0.00179765 -0.00753673 -1.12889 0.820186 0.0114605 0.0119925 -0.00306853 0.00705707 1.40837 4.09732e-15 +0.9 0.9 0 8.53267 -1.11785e-16 0.0402149 0.048615 -0.00190493 0.0170208 -7.34033 -3.50009 0.190848 -0.344912 0.00870747 -0.0147812 0.0402149 -0.048615 8.39303 8.39354e-18 0.00932182 -0.00740248 0.148614 -0.253793 -7.45801 -3.11685 -0.0115456 0.00294043 -0.00190493 -0.0170208 0.00932182 0.00740248 1.53883 -2.03949e-20 -0.00527835 0.015978 -0.00636675 -0.0104458 -1.40262 -0.629661 -7.34033 3.50009 0.148614 0.253793 -0.00527835 -0.015978 8.52669 -3.83389e-16 0.0435789 0.0523099 -0.00171425 0.0167317 0.190848 0.344912 -7.45801 3.11685 -0.00636675 0.0104458 0.0435789 -0.0523099 8.39419 6.16423e-16 0.0101038 -0.00695957 0.00870747 0.0147812 -0.0115456 -0.00294043 -1.40262 0.629661 -0.00171425 -0.0167317 0.0101038 0.00695957 1.53883 -1.57791e-20 +############################################################ +# Current time step : 2500000 +# Total number of measurements : 150000 +# Average temperature of the measurement : 298.694 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.54912 0 -0.0629148 0 -0.00633041 0 -8.54912 0 0.0629148 0 0.00633041 0 -0.0629148 0 8.62077 0 0.0230889 0 0.0629148 0 -8.62077 0 -0.0230889 0 -0.00633041 0 0.0230889 0 1.57152 0 0.00633041 0 -0.0230889 0 -1.57152 0 -8.54912 0 0.0629148 0 0.00633041 0 8.54912 0 -0.0629148 0 -0.00633041 0 0.0629148 0 -8.62077 0 -0.0230889 0 -0.0629148 0 8.62077 0 0.0230889 0 0.00633041 0 -0.0230889 0 -1.57152 0 -0.00633041 0 0.0230889 0 1.57152 0 +0 0.1 0 8.46198 4.64077e-15 -0.00689178 -0.00286266 -0.00792232 -0.000645573 -7.9328 2.08012 0.00778984 0.00113627 0.00785241 -0.0009881 -0.00689178 0.00286266 8.64682 -4.8436e-22 0.00915902 0.00244439 0.00565833 -0.00338921 -8.11907 1.30233 -0.00937348 -0.000630518 -0.00792232 0.000645573 0.00915902 -0.00244439 1.52465 1.37438e-19 0.00703564 -0.00280982 -0.00923579 0.00417523 -1.49101 0.312073 -7.9328 -2.08012 0.00565833 0.00338921 0.00703564 0.00280982 8.46025 4.1841e-15 -0.00619906 -0.00246352 -0.00747345 -0.00130355 0.00778984 -0.00113627 -8.11907 -1.30233 -0.00923579 -0.00417523 -0.00619906 0.00246352 8.6488 7.23942e-19 0.00982187 0.00238171 0.00785241 0.0009881 -0.00937348 0.000630518 -1.49101 -0.312073 -0.00747345 0.00130355 0.00982187 -0.00238171 1.52469 1.34351e-19 +0 0.2 0 8.16855 3.80371e-16 0.0253015 -0.0282171 -6.51423e-05 -0.000113964 -6.23151 3.40805 0.00600349 0.0185319 -8.69634e-05 -0.000494026 0.0253015 0.0282171 8.8504 -1.4532e-20 0.00746309 -0.00894126 -0.0294299 -0.0103772 -6.99636 2.1614 -0.00406467 0.0113296 -6.51423e-05 0.000113964 0.00746309 0.00894126 1.36543 -2.57454e-21 -8.24735e-05 0.000609327 -0.00864869 0.0001821 -1.24149 0.512096 -6.23151 -3.40805 -0.0294299 0.0103772 -8.24735e-05 -0.000609327 8.18276 -2.09194e-20 -0.00110864 -0.0165468 0.000631869 0.00103817 0.00600349 -0.0185319 -6.99636 -2.1614 -0.00864869 -0.0001821 -0.00110864 0.0165468 8.84322 -3.80165e-16 0.00878031 -0.00345367 -8.69634e-05 0.000494026 -0.00406467 -0.0113296 -1.24149 -0.512096 0.000631869 -0.00103817 0.00878031 0.00345367 1.36567 5.71331e-21 +0 0.3 0 7.73474 -1.1459e-20 0.0166473 0.0276797 0.0020866 0.00488826 -3.98641 3.4098 -0.0179196 -0.0187358 -0.0035823 -0.00195964 0.0166473 -0.0276797 9.20732 -1.90084e-16 -0.00134872 0.00701386 0.00166196 -0.0175449 -5.57929 2.17393 -0.000840729 -0.00734119 0.0020866 -0.00488826 -0.00134872 -0.00701386 1.15976 -3.4765e-16 0.00254756 -0.00698865 0.00646048 0.00520867 -0.92082 0.519593 -3.98641 -3.4098 0.00166196 0.0175449 0.00254756 0.00698865 7.73535 4.84644e-16 -0.0136509 -0.0119662 -0.00431386 -0.00548299 -0.0179196 0.0187358 -5.57929 -2.17393 0.00646048 -0.00520867 -0.0136509 0.0119662 9.24066 -3.46083e-16 -0.00316538 0.00709534 -0.0035823 0.00195964 -0.000840729 0.00734119 -0.92082 -0.519593 -0.00431386 0.00548299 -0.00316538 -0.00709534 1.15971 -2.8615e-16 +0 0.4 0 7.51792 1.36577e-21 -0.00328609 0.00765681 0.00284724 0.000227772 -2.24904 2.17016 -0.00480763 -0.000726736 0.00202866 -0.00257635 -0.00328609 -0.00765681 9.37602 3.09564e-21 0.0153221 -0.00092805 0.0152608 0.0142305 -4.43871 1.26675 -0.0113511 0.0105247 0.00284724 -0.000227772 0.0153221 0.00092805 0.964013 2.27395e-22 -0.000553661 0.00189096 -0.0160796 0.00102746 -0.635501 0.315239 -2.24904 -2.17016 0.0152608 -0.0142305 -0.000553661 -0.00189096 7.51807 1.14472e-16 -0.00148778 0.00245458 -0.00544816 0.000404984 -0.00480763 0.000726736 -4.43871 -1.26675 -0.0160796 -0.00102746 -0.00148778 -0.00245458 9.38926 -5.96291e-22 0.013973 -0.00567374 0.00202866 0.00257635 -0.0113511 -0.0105247 -0.635501 -0.315239 -0.00544816 -0.000404984 0.013973 0.00567374 0.963831 2.34217e-21 +0 0.5 0 7.36304 0 -0.0200408 0 0.00554794 0 -1.46019 0 -0.0156389 0 -0.00411718 0 -0.0200408 0 9.55684 0 0.00144643 0 -0.0105737 0 -4.05301 0 0.00446517 0 0.00554794 0 0.00144643 0 0.894956 0 0.00291718 0 0.00302812 0 -0.530717 0 -1.46019 0 -0.0105737 0 0.00291718 0 7.3575 0 -0.00992708 0 -0.0039548 0 -0.0156389 0 -4.05301 0 0.00302812 0 -0.00992708 0 9.58946 0 0.00879848 0 -0.00411718 0 0.00446517 0 -0.530717 0 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-0.00103542 0.00234903 -0.0118112 -0.0126394 -0.537605 -0.000476455 -0.00801288 0.00289216 -0.00178626 0.00643424 0.901885 4.72187e-20 +0.9 0.5 0 7.54855 -1.48583e-18 0.0897553 0.750827 0.00116444 -0.00578177 -1.02423 -1.52356 0.132303 -0.306684 0.00364251 -0.000207317 0.0897553 -0.750827 9.40002 0 0.00781504 -0.00540961 0.136488 -0.313021 -3.4328 -1.80353 -0.000741226 0.00755439 0.00116444 0.00578177 0.00781504 0.00540961 0.907217 9.778e-22 0.00365899 0.0065113 0.000201402 -0.00182912 -0.43836 -0.319895 -1.02423 1.52356 0.136488 0.313021 0.00365899 -0.0065113 7.54591 -1.59581e-18 0.106623 -0.74562 0.00603704 -0.00391729 0.132303 0.306684 -3.4328 1.80353 0.000201402 0.00182912 0.106623 0.74562 9.40733 -8.83662e-17 0.0071224 -0.00581555 0.00364251 0.000207317 -0.000741226 -0.00755439 -0.43836 0.319895 0.00603704 0.00391729 0.0071224 0.00581555 0.90704 2.38428e-17 +0.9 0.6 0 7.69367 -9.21241e-17 0.24899 0.596604 0.000813669 -0.00178239 -1.71932 -3.63291 0.120711 -0.313464 -0.00253961 0.00409157 0.24899 -0.596604 9.3601 3.50905e-16 -0.00285223 -0.00906888 0.0840884 -0.353138 -3.9981 -3.20816 -0.00315898 0.00596757 0.000813669 0.00178239 -0.00285223 0.00906888 1.02531 -1.43068e-16 0.000166102 0.00220295 0.00488644 -0.00502729 -0.537785 -0.634386 -1.71932 3.63291 0.0840884 0.353138 0.000166102 -0.00220295 7.71229 -2.43399e-16 0.299348 -0.607772 -0.00416663 0.000920621 0.120711 0.313464 -3.9981 3.20816 0.00488644 0.00502729 0.299348 0.607772 9.34775 -1.91905e-16 0.000967231 -0.00651227 -0.00253961 -0.00409157 -0.00315898 -0.00596757 -0.537785 0.634386 -0.00416663 -0.000920621 0.000967231 0.00651227 1.02626 -1.36113e-16 +0.9 0.7 0 8.05914 -6.42975e-18 0.315354 0.38263 -0.00349367 0.00354354 -3.50985 -4.8901 0.122139 -0.321854 0.00437731 0.000157856 0.315354 -0.38263 9.01386 -6.61144e-16 -0.00766022 -0.00564437 0.112135 -0.333813 -5.083 -4.04165 0.00225378 0.00987614 -0.00349367 -0.00354354 -0.00766022 0.00564437 1.22819 2.183e-21 0.0141964 -0.00257827 0.00817814 -0.00893515 -0.81096 -0.832951 -3.50985 4.8901 0.112135 0.333813 0.0141964 0.00257827 8.05669 1.20705e-20 0.303604 -0.387494 -0.007709 -0.0119759 0.122139 0.321854 -5.083 4.04165 0.00817814 0.00893515 0.303604 0.387494 8.9634 -2.78441e-19 -0.000535411 -0.0126453 0.00437731 -0.000157856 0.00225378 -0.00987614 -0.81096 0.832951 -0.007709 0.0119759 -0.000535411 0.0126453 1.22811 -1.81916e-22 +0.9 0.8 0 8.34004 -2.97166e-17 0.231797 0.177385 0.00183176 0.00657047 -5.67509 -4.80832 0.0997773 -0.314455 0.0021526 -0.00633972 0.231797 -0.177385 8.6609 3.44372e-17 -0.00693478 -0.00970229 0.113198 -0.312723 -6.46084 -3.99635 -7.32762e-05 0.0121638 0.00183176 -0.00657047 -0.00693478 0.00970229 1.40948 1.78051e-20 -0.00543983 0.00403159 0.011252 -0.00609093 -1.12985 -0.82088 -5.67509 4.80832 0.113198 0.312723 -0.00543983 -0.00403159 8.35296 5.16647e-18 0.235532 -0.183635 0.00215485 0.00649032 0.0997773 0.314455 -6.46084 3.99635 0.011252 0.00609093 0.235532 0.183635 8.65566 3.73857e-16 -0.00578892 -0.0114908 0.0021526 0.00633972 -7.32762e-05 -0.0121638 -1.12985 0.82088 0.00215485 -0.00649032 -0.00578892 0.0114908 1.40953 1.4053e-20 +0.9 0.9 0 8.50332 1.09403e-17 0.0606337 0.0507579 -0.00315703 0.00266019 -7.31439 -3.48911 0.173162 -0.353604 0.00386844 -0.00109652 0.0606337 -0.0507579 8.43377 1.89871e-18 0.00806059 0.00120558 0.131737 -0.261885 -7.49634 -3.13519 -0.00693208 -0.00436624 -0.00315703 -0.00266019 0.00806059 -0.00120558 1.52887 -1.81916e-22 0.00157771 0.00370765 -0.00784215 -0.0016017 -1.39353 -0.625602 -7.31439 3.48911 0.131737 0.261885 0.00157771 -0.00370765 8.49841 -1.1336e-23 0.0621349 0.0506831 -0.0029424 0.00259344 0.173162 0.353604 -7.49634 3.13519 -0.00784215 0.0016017 0.0621349 -0.0506831 8.43505 -3.51927e-16 0.00781932 0.00163116 0.00386844 0.00109652 -0.00693208 0.00436624 -1.39353 0.625602 -0.0029424 -0.00259344 0.00781932 -0.00163116 1.52887 -1.81916e-22 +############################################################ +# Current time step : 3000000 +# Total number of measurements : 200000 +# Average temperature of the measurement : 298.633 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.61873 0 -0.0751515 0 -0.00743426 0 -8.61873 0 0.0751515 0 0.00743426 0 -0.0751515 0 8.65092 0 0.0157184 0 0.0751515 0 -8.65092 0 -0.0157184 0 -0.00743426 0 0.0157184 0 1.59233 0 0.00743426 0 -0.0157184 0 -1.59233 0 -8.61873 0 0.0751515 0 0.00743426 0 8.61873 0 -0.0751515 0 -0.00743426 0 0.0751515 -0 -8.65092 0 -0.0157184 0 -0.0751515 -0 8.65092 0 0.0157184 0 0.00743426 0 -0.0157184 0 -1.59233 0 -0.00743426 0 0.0157184 0 1.59233 0 +0 0.1 0 8.46289 -4.37218e-19 0.0382547 0.0281082 -0.00852502 -0.00349751 -7.93458 2.08098 -0.0418271 -0.0206138 0.00905515 0.00169697 0.0382547 -0.0281082 8.66377 -1.90063e-16 0.0103398 0.00417569 -0.0298037 0.0376277 -8.13482 1.30422 -0.0107918 -0.00209747 -0.00852502 0.00349751 0.0103398 -0.00417569 1.52223 -1.91174e-14 0.00698049 -0.00548157 -0.0100656 0.00586257 -1.48864 0.311583 -7.93458 -2.08098 -0.0298037 -0.0376277 0.00698049 0.00548157 8.46186 -3.32622e-22 0.0357689 0.0309359 -0.00796516 -0.00392359 -0.0418271 0.0206138 -8.13482 -1.30422 -0.0100656 -0.00586257 0.0357689 -0.0309359 8.66523 -1.85292e-18 0.0109135 0.00388153 0.00905515 -0.00169697 -0.0107918 0.00209747 -1.48864 -0.311583 -0.00796516 0.00392359 0.0109135 -0.00388153 1.52227 -1.91729e-14 +0 0.2 0 8.14308 2.33591e-20 0.00584591 -0.0247388 0.00155284 0.00226404 -6.20756 3.39777 0.0111401 0.0112225 -0.00239492 -0.00181753 0.00584591 0.0247388 8.87484 3.80159e-16 0.0112751 -0.0137984 -0.0121618 -0.0169538 -7.02699 2.16872 -0.00554397 0.0170448 0.00155284 -0.00226404 0.0112751 0.0137984 1.35615 1.90703e-15 -0.000400472 0.00342655 -0.0146259 -0.00604624 -1.23275 0.508525 -6.20756 -3.39777 -0.0121618 0.0169538 -0.000400472 -0.00342655 8.15499 4.43725e-20 -0.00711729 -0.0123212 0.00199018 0.00333122 0.0111401 -0.0112225 -7.02699 -2.16872 -0.0146259 0.00604624 -0.00711729 0.0123212 8.87697 6.38939e-16 0.0117621 -0.011118 -0.00239492 0.00181753 -0.00554397 -0.0170448 -1.23275 -0.508525 0.00199018 -0.00333122 0.0117621 0.011118 1.35632 1.90256e-15 +0 0.3 0 7.73738 -4.10055e-21 0.00593896 0.0205026 0.000202991 0.00456006 -3.98622 3.40641 -0.00388672 -0.0165541 -0.00161514 -0.00301904 0.00593896 -0.0205026 9.18741 2.71303e-23 -0.00408527 0.00719441 0.000605183 -0.0185449 -5.58088 2.15245 0.00115169 -0.00845596 0.000202991 -0.00456006 -0.00408527 -0.00719441 1.15667 4.76712e-17 -0.000401302 -0.00155973 0.00761492 0.00444843 -0.917858 0.517957 -3.98622 -3.40641 0.000605183 0.0185449 -0.000401302 0.00155973 7.7369 -5.06529e-21 -0.0113845 -0.01305 0.000535469 -0.00149491 -0.00388672 0.0165541 -5.58088 -2.15245 0.00761492 -0.00444843 -0.0113845 0.01305 9.20044 1.30883e-21 -0.00465469 0.00652793 -0.00161514 0.00301904 0.00115169 0.00845596 -0.917858 -0.517957 0.000535469 0.00149491 -0.00465469 -0.00652793 1.15671 -1.81856e-22 +0 0.4 0 7.53982 -7.25374e-22 -0.00648693 0.00321564 0.000558744 0.000526526 -2.26051 2.18536 -0.00837363 0.00456116 -0.000255441 -0.00280607 -0.00648693 -0.00321564 9.4328 -6.06761e-21 0.0099071 -0.00117815 0.010786 0.0130228 -4.45511 1.28106 -0.0075502 0.00866308 0.000558744 -0.000526526 0.0099071 0.00117815 0.969055 -2.38388e-17 0.000312259 -0.000862386 -0.0104356 0.000330984 -0.638212 0.316536 -2.26051 -2.18536 0.010786 -0.0130228 0.000312259 0.000862386 7.54159 -1.09874e-21 -0.00255405 -0.0027955 -0.00406704 0.000662773 -0.00837363 -0.00456116 -4.45511 -1.28106 -0.0104356 -0.000330984 -0.00255405 0.0027955 9.44015 9.03001e-17 0.00864299 -0.00408271 -0.000255441 0.00280607 -0.0075502 -0.00866308 -0.638212 -0.316536 -0.00406704 -0.000662773 0.00864299 0.00408271 0.969159 -6.07118e-17 +0 0.5 0 7.34217 0 -0.0150587 0 0.00408395 0 -1.46722 0 -0.0119371 0 -0.00294345 0 -0.0150587 0 9.52892 0 0.00181403 0 -0.00680438 0 -4.04034 0 0.00501562 0 0.00408395 0 0.00181403 0 0.899735 0 0.000292541 0 0.00587478 0 -0.534395 0 -1.46722 0 -0.00680438 0 0.000292541 0 7.33602 0 -0.0139902 0 -0.00380919 0 -0.0119371 0 -4.04034 0 0.00587478 0 -0.0139902 0 9.54671 0 0.00738949 0 -0.00294345 0 0.00501562 0 -0.534395 0 -0.00380919 0 0.00738949 0 0.899332 0 +0 0.6 0 7.53982 7.25374e-22 -0.00648693 -0.00321564 0.000558744 -0.000526526 -2.26051 -2.18536 -0.00837363 -0.00456116 -0.000255441 0.00280607 -0.00648693 0.00321564 9.4328 6.06761e-21 0.0099071 0.00117815 0.010786 -0.0130228 -4.45511 -1.28106 -0.0075502 -0.00866308 0.000558744 0.000526526 0.0099071 -0.00117815 0.969055 2.38388e-17 0.000312259 0.000862386 -0.0104356 -0.000330984 -0.638212 -0.316536 -2.26051 2.18536 0.010786 0.0130228 0.000312259 -0.000862386 7.54159 1.09874e-21 -0.00255405 0.0027955 -0.00406704 -0.000662773 -0.00837363 0.00456116 -4.45511 1.28106 -0.0104356 0.000330984 -0.00255405 -0.0027955 9.44015 -9.03001e-17 0.00864299 0.00408271 -0.000255441 -0.00280607 -0.0075502 0.00866308 -0.638212 0.316536 -0.00406704 0.000662773 0.00864299 -0.00408271 0.969159 6.07118e-17 +0 0.7 0 7.73738 4.10055e-21 0.00593896 -0.0205026 0.000202991 -0.00456006 -3.98622 -3.40641 -0.00388672 0.0165541 -0.00161514 0.00301904 0.00593896 0.0205026 9.18741 -2.71303e-23 -0.00408527 -0.00719441 0.000605183 0.0185449 -5.58088 -2.15245 0.00115169 0.00845596 0.000202991 0.00456006 -0.00408527 0.00719441 1.15667 -4.76712e-17 -0.000401302 0.00155973 0.00761492 -0.00444843 -0.917858 -0.517957 -3.98622 3.40641 0.000605183 -0.0185449 -0.000401302 -0.00155973 7.7369 5.06529e-21 -0.0113845 0.01305 0.000535469 0.00149491 -0.00388672 -0.0165541 -5.58088 2.15245 0.00761492 0.00444843 -0.0113845 -0.01305 9.20044 -1.30883e-21 -0.00465469 -0.00652793 -0.00161514 -0.00301904 0.00115169 -0.00845596 -0.917858 0.517957 0.000535469 -0.00149491 -0.00465469 0.00652793 1.15671 1.81856e-22 +0 0.8 0 8.14308 -2.33591e-20 0.00584591 0.0247388 0.00155284 -0.00226404 -6.20756 -3.39777 0.0111401 -0.0112225 -0.00239492 0.00181753 0.00584591 -0.0247388 8.87484 -3.80159e-16 0.0112751 0.0137984 -0.0121618 0.0169538 -7.02699 -2.16872 -0.00554397 -0.0170448 0.00155284 0.00226404 0.0112751 -0.0137984 1.35615 -1.90703e-15 -0.000400472 -0.00342655 -0.0146259 0.00604624 -1.23275 -0.508525 -6.20756 3.39777 -0.0121618 -0.0169538 -0.000400472 0.00342655 8.15499 -4.43725e-20 -0.00711729 0.0123212 0.00199018 -0.00333122 0.0111401 0.0112225 -7.02699 2.16872 -0.0146259 -0.00604624 -0.00711729 -0.0123212 8.87697 -6.38939e-16 0.0117621 0.011118 -0.00239492 -0.00181753 -0.00554397 0.0170448 -1.23275 0.508525 0.00199018 0.00333122 0.0117621 -0.011118 1.35632 -1.90256e-15 +0 0.9 0 8.46289 4.37218e-19 0.0382547 -0.0281082 -0.00852502 0.00349751 -7.93458 -2.08098 -0.0418271 0.0206138 0.00905515 -0.00169697 0.0382547 0.0281082 8.66377 1.90063e-16 0.0103398 -0.00417569 -0.0298037 -0.0376277 -8.13482 -1.30422 -0.0107918 0.00209747 -0.00852502 -0.00349751 0.0103398 0.00417569 1.52223 1.91174e-14 0.00698049 0.00548157 -0.0100656 -0.00586257 -1.48864 -0.311583 -7.93458 2.08098 -0.0298037 0.0376277 0.00698049 -0.00548157 8.46186 3.32622e-22 0.0357689 -0.0309359 -0.00796516 0.00392359 -0.0418271 -0.0206138 -8.13482 1.30422 -0.0100656 0.00586257 0.0357689 0.0309359 8.66523 1.85292e-18 0.0109135 -0.00388153 0.00905515 0.00169697 -0.0107918 -0.00209747 -1.48864 0.311583 -0.00796516 -0.00392359 0.0109135 0.00388153 1.52227 1.91729e-14 +0.1 0 0 8.6742 -7.10867e-20 -0.157694 0.067711 -0.0116659 0.0113335 -8.14298 1.50965 0.13709 0.258147 0.00918442 -0.0135362 -0.157694 -0.067711 8.47182 3.80127e-16 -0.000995106 -0.000829942 0.163693 0.38947 -7.94052 1.87405 0.00116602 0.000692178 -0.0116659 -0.0113335 -0.000995106 0.000829942 1.52236 1.91652e-14 0.0129211 0.00867263 0.00134474 -0.00136907 -1.48875 0.311597 -8.14298 -1.50965 0.163693 -0.38947 0.0129211 -0.00867263 8.68296 -6.85127e-18 -0.153089 0.0662197 -0.0108893 0.0111913 0.13709 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-0.000522856 8.49954 3.81781e-16 0.0768055 0.0285921 0.000295958 0.000513656 0.150383 0.339992 -7.51499 3.14351 -0.00518358 0.000977353 0.0768055 -0.0285921 8.45323 -2.14557e-16 0.00514794 0.0011147 0.000230499 0.000545729 -0.00477487 0.003059 -1.39101 0.624466 0.000295958 -0.000513656 0.00514794 -0.0011147 1.52611 -7.38792e-22 +############################################################ +# Current time step : 3500000 +# Total number of measurements : 250000 +# Average temperature of the measurement : 298.705 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.6079 0 -0.0767454 0 -0.00329789 0 -8.6079 0 0.0767454 0 0.00329789 0 -0.0767454 0 8.62858 0 0.0156689 0 0.0767454 0 -8.62858 0 -0.0156689 0 -0.00329789 0 0.0156689 0 1.59233 0 0.00329789 0 -0.0156689 0 -1.59233 0 -8.6079 0 0.0767454 0 0.00329789 0 8.6079 0 -0.0767454 0 -0.00329789 0 0.0767454 0 -8.62858 0 -0.0156689 0 -0.0767454 0 8.62858 0 0.0156689 0 0.00329789 0 -0.0156689 0 -1.59233 0 -0.00329789 0 0.0156689 0 1.59233 0 +0 0.1 0 8.47372 1.27562e-18 0.00729226 0.0234854 -0.0122081 -0.00263436 -7.94537 2.08461 -0.0101724 -0.0209265 0.0124659 0.000122488 0.00729226 -0.0234854 8.66545 4.51799e-22 0.0120685 0.00656787 -0.000631955 0.0242856 -8.13602 1.30469 -0.0129451 -0.00397305 -0.0122081 0.00263436 0.0120685 -0.00656787 1.52221 1.91672e-14 0.0107452 -0.0054706 -0.0112108 0.00847805 -1.48861 0.311581 -7.94537 -2.08461 -0.000631955 -0.0242856 0.0107452 0.0054706 8.47291 3.80424e-16 0.00442813 0.0229298 -0.0116473 -0.00315207 -0.0101724 0.0209265 -8.13602 -1.30469 -0.0112108 -0.00847805 0.00442813 -0.0229298 8.66833 1.49593e-18 0.0125224 0.00608425 0.0124659 -0.000122488 -0.0129451 0.00397305 -1.48861 -0.311581 -0.0116473 0.00315207 0.0125224 -0.00608425 1.52224 1.91702e-14 +0 0.2 0 8.11207 -1.90211e-15 0.000784731 -0.0163891 0.00136056 0.001595 -6.18171 3.38442 0.00763932 0.0015718 -0.00202268 -0.001131 0.000784731 0.0163891 8.88788 6.40186e-16 -0.00978944 -0.00220364 -0.00239665 -0.0144536 -7.03697 2.17795 0.00987093 -0.00164047 0.00136056 -0.001595 -0.00978944 0.00220364 1.35797 9.5359e-17 -0.000391399 0.00289286 0.00974313 -0.000712618 -1.23446 0.509251 -6.18171 -3.38442 -0.00239665 0.0144536 -0.000391399 -0.00289286 8.12508 -2.139e-15 -0.0103951 -0.00419034 0.0016558 0.00276164 0.00763932 -0.0015718 -7.03697 -2.17795 0.00974313 0.000712618 -0.0103951 0.00419034 8.88044 3.80237e-16 -0.00895323 0.00321821 -0.00202268 0.001131 0.00987093 0.00164047 -1.23446 -0.509251 0.0016558 -0.00276164 -0.00895323 -0.00321821 1.35817 -1.90968e-21 +0 0.3 0 7.74467 -5.85426e-20 0.00826283 0.013761 0.00137133 0.005425 -3.98475 3.40468 -0.00182211 -0.0116057 -0.00274795 -0.00327911 0.00826283 -0.013761 9.19141 1.90125e-16 -0.00567083 0.00197303 -0.000647323 -0.0140979 -5.58388 2.14554 0.00469078 -0.00465443 0.00137133 -0.005425 -0.00567083 -0.00197303 1.16201 -3.49082e-16 -0.00332074 -0.00235029 0.00737329 -0.00137252 -0.922307 0.520565 -3.98475 -3.40468 -0.000647323 0.0140979 -0.00332074 0.00235029 7.73965 -2.31858e-20 -0.00841247 -0.0133878 0.00251259 -0.00406139 -0.00182211 0.0116057 -5.58388 -2.14554 0.00737329 0.00137252 -0.00841247 0.0133878 9.19611 3.42653e-16 -0.00693937 0.00135239 -0.00274795 0.00327911 0.00469078 0.00465443 -0.922307 -0.520565 0.00251259 0.00406139 -0.00693937 -0.00135239 1.16187 -2.86075e-16 +0 0.4 0 7.54406 -1.0863e-21 0.000252917 0.00586826 -0.00145396 0.00355215 -2.25514 2.17967 -0.0053723 -0.00133506 -0.00052839 -0.000769903 0.000252917 -0.00586826 9.42992 -1.18709e-21 0.00993171 0.000844806 0.0114947 0.0163553 -4.45451 1.28021 -0.00851359 0.00494099 -0.00145396 -0.00355215 0.00993171 -0.000844806 0.97507 2.27342e-22 0.0037536 0.00087142 -0.00994022 0.00328227 -0.643502 0.31952 -2.25514 -2.17967 0.0114947 -0.0163553 0.0037536 -0.00087142 7.55176 -1.15484e-16 -0.001112 -0.00144984 -0.00204309 -0.000224571 -0.0053723 0.00133506 -4.45451 -1.28021 -0.00994022 -0.00328227 -0.001112 0.00144984 9.4447 1.93893e-21 0.00948258 -0.00147014 -0.00052839 0.000769903 -0.00851359 -0.00494099 -0.643502 -0.31952 -0.00204309 0.000224571 0.00948258 0.00147014 0.975217 2.78494e-22 +0 0.5 0 7.38238 0 -0.0216412 0 0.00419808 0 -1.50473 0 -0.022407 0 -0.00258604 0 -0.0216412 0 9.51774 0 0.00426786 0 -0.0181001 0 -4.03514 0 0.00121613 0 0.00419808 0 0.00426786 0 0.899731 0 0.0016793 0 0.00202235 0 -0.534109 0 -1.50473 0 -0.0181001 0 0.0016793 0 7.36546 0 -0.0227375 0 -0.00265512 0 -0.022407 0 -4.03514 0 0.00202235 0 -0.0227375 0 9.52462 0 0.00901083 0 -0.00258604 0 0.00121613 0 -0.534109 0 -0.00265512 0 0.00901083 0 0.899427 0 +0 0.6 0 7.54406 1.0863e-21 0.000252917 -0.00586826 -0.00145396 -0.00355215 -2.25514 -2.17967 -0.0053723 0.00133506 -0.00052839 0.000769903 0.000252917 0.00586826 9.42992 1.18709e-21 0.00993171 -0.000844806 0.0114947 -0.0163553 -4.45451 -1.28021 -0.00851359 -0.00494099 -0.00145396 0.00355215 0.00993171 0.000844806 0.97507 -2.27342e-22 0.0037536 -0.00087142 -0.00994022 -0.00328227 -0.643502 -0.31952 -2.25514 2.17967 0.0114947 0.0163553 0.0037536 0.00087142 7.55176 1.15484e-16 -0.001112 0.00144984 -0.00204309 0.000224571 -0.0053723 -0.00133506 -4.45451 1.28021 -0.00994022 0.00328227 -0.001112 -0.00144984 9.4447 -1.93893e-21 0.00948258 0.00147014 -0.00052839 -0.000769903 -0.00851359 0.00494099 -0.643502 0.31952 -0.00204309 -0.000224571 0.00948258 -0.00147014 0.975217 -2.78494e-22 +0 0.7 0 7.74467 5.85426e-20 0.00826283 -0.013761 0.00137133 -0.005425 -3.98475 -3.40468 -0.00182211 0.0116057 -0.00274795 0.00327911 0.00826283 0.013761 9.19141 -1.90125e-16 -0.00567083 -0.00197303 -0.000647323 0.0140979 -5.58388 -2.14554 0.00469078 0.00465443 0.00137133 0.005425 -0.00567083 0.00197303 1.16201 3.49082e-16 -0.00332074 0.00235029 0.00737329 0.00137252 -0.922307 -0.520565 -3.98475 3.40468 -0.000647323 -0.0140979 -0.00332074 -0.00235029 7.73965 2.31858e-20 -0.00841247 0.0133878 0.00251259 0.00406139 -0.00182211 -0.0116057 -5.58388 2.14554 0.00737329 -0.00137252 -0.00841247 -0.0133878 9.19611 -3.42653e-16 -0.00693937 -0.00135239 -0.00274795 -0.00327911 0.00469078 -0.00465443 -0.922307 0.520565 0.00251259 -0.00406139 -0.00693937 0.00135239 1.16187 2.86075e-16 +0 0.8 0 8.11207 1.90211e-15 0.000784731 0.0163891 0.00136056 -0.001595 -6.18171 -3.38442 0.00763932 -0.0015718 -0.00202268 0.001131 0.000784731 -0.0163891 8.88788 -6.40186e-16 -0.00978944 0.00220364 -0.00239665 0.0144536 -7.03697 -2.17795 0.00987093 0.00164047 0.00136056 0.001595 -0.00978944 -0.00220364 1.35797 -9.5359e-17 -0.000391399 -0.00289286 0.00974313 0.000712618 -1.23446 -0.509251 -6.18171 3.38442 -0.00239665 -0.0144536 -0.000391399 0.00289286 8.12508 2.139e-15 -0.0103951 0.00419034 0.0016558 -0.00276164 0.00763932 0.0015718 -7.03697 2.17795 0.00974313 -0.000712618 -0.0103951 -0.00419034 8.88044 -3.80237e-16 -0.00895323 -0.00321821 -0.00202268 -0.001131 0.00987093 -0.00164047 -1.23446 0.509251 0.0016558 0.00276164 -0.00895323 0.00321821 1.35817 1.90968e-21 +0 0.9 0 8.47372 -1.27562e-18 0.00729226 -0.0234854 -0.0122081 0.00263436 -7.94537 -2.08461 -0.0101724 0.0209265 0.0124659 -0.000122488 0.00729226 0.0234854 8.66545 -4.51799e-22 0.0120685 -0.00656787 -0.000631955 -0.0242856 -8.13602 -1.30469 -0.0129451 0.00397305 -0.0122081 -0.00263436 0.0120685 0.00656787 1.52221 -1.91672e-14 0.0107452 0.0054706 -0.0112108 -0.00847805 -1.48861 -0.311581 -7.94537 2.08461 -0.000631955 0.0242856 0.0107452 -0.0054706 8.47291 -3.80424e-16 0.00442813 -0.0229298 -0.0116473 0.00315207 -0.0101724 -0.0209265 -8.13602 1.30469 -0.0112108 0.00847805 0.00442813 0.0229298 8.66833 -1.49593e-18 0.0125224 -0.00608425 0.0124659 0.000122488 -0.0129451 -0.00397305 -1.48861 0.311581 -0.0116473 -0.00315207 0.0125224 0.00608425 1.52224 -1.91702e-14 +0.1 0 0 8.67409 -2.22539e-17 -0.149123 0.0540188 -0.00752634 0.00992203 -8.14307 1.50965 0.131928 0.273791 0.00547101 -0.0112208 -0.149123 -0.0540188 8.47292 -4.67481e-15 -0.00283253 -0.00288609 0.153255 0.377258 -7.94252 1.87555 0.00338678 0.00226323 -0.00752634 -0.00992203 -0.00283253 0.00288609 1.52442 -4.75864e-17 0.00846696 0.00798388 0.00252538 -0.00362518 -1.49076 0.312021 -8.14307 -1.50965 0.153255 -0.377258 0.00846696 -0.00798388 8.68135 1.82131e-16 -0.146333 0.0520308 -0.00674376 0.00953999 0.131928 -0.273791 -7.94252 -1.87555 0.00252538 0.00362518 -0.146333 -0.0520308 8.46769 -4.18273e-15 -0.00314819 -0.00310568 0.00547101 0.0112208 0.00338678 -0.00226323 -1.49076 -0.312021 -0.00674376 -0.00953999 -0.00314819 0.00310568 1.52444 9.10335e-20 +0.1 0.1 0 8.54183 1.70689e-16 0.0791721 -0.0499222 -0.00402287 -0.00472673 -7.3508 3.5087 0.156338 0.362381 0.00544354 0.00273572 0.0791721 0.0499222 8.46262 -1.67754e-16 0.00342533 -0.00144488 0.113582 0.271405 -7.52447 3.14818 -0.00257727 0.00278741 -0.00402287 0.00472673 0.00342533 0.00144488 1.52742 -1.68233e-20 0.00140432 -0.00596347 -0.0035185 -0.000504832 -1.39219 0.625015 -7.3508 -3.5087 0.113582 -0.271405 0.00140432 0.00596347 8.53607 3.64075e-16 0.0811425 -0.0504997 -0.00355888 -0.00479735 0.156338 -0.362381 -7.52447 -3.14818 -0.0035185 0.000504832 0.0811425 0.0504997 8.46495 5.94875e-16 0.00305602 -0.0018264 0.00544354 -0.00273572 -0.00257727 -0.00278741 -1.39219 -0.625015 -0.00355888 0.00479735 0.00305602 0.0018264 1.52742 -1.7013e-20 +0.1 0.2 0 8.37329 3.41041e-16 0.238646 -0.170376 0.0073099 -0.00920687 -5.70035 4.83473 0.0993371 0.311487 -0.000612433 0.0114751 0.238646 0.170376 8.67541 -3.80248e-16 0.00461778 0.00557375 0.116775 0.322091 -6.47583 4.00329 -0.00745363 -0.00182351 0.0073099 0.00920687 0.00461778 -0.00557375 1.39834 -3.50107e-21 -0.00978463 -0.00344752 -0.000243669 0.00873874 -1.12088 0.814355 -5.70035 -4.83473 0.116775 -0.322091 -0.00978463 0.00344752 8.38274 1.70762e-17 0.239184 0.186873 0.00578095 -0.00852289 0.0993371 -0.311487 -6.47583 -4.00329 -0.000243669 -0.00873874 0.239184 -0.186873 8.67755 5.60211e-17 0.00556822 0.00664335 -0.000612433 -0.0114751 -0.00745363 0.00182351 -1.12088 -0.814355 0.00578095 0.00852289 0.00556822 -0.00664335 1.39839 -4.34224e-21 +0.1 0.3 0 8.04518 3.09917e-18 0.310637 -0.386924 -0.00145873 -0.00129109 -3.49495 4.88606 0.128395 0.325072 0.00137151 -7.285e-05 0.310637 0.386924 8.96093 0 -0.00244239 0.00156514 0.14004 0.335662 -5.04242 4.01863 0.000876239 -0.00322764 -0.00145873 0.00129109 -0.00244239 -0.00156514 1.22409 1.54593e-21 0.0100556 0.00227639 0.00249381 0.00475144 -0.807976 0.829864 -3.49495 -4.88606 0.14004 -0.335662 0.0100556 -0.00227639 8.04153 -5.19507e-18 0.295911 0.39736 -0.00499391 0.00863545 0.128395 -0.325072 -5.04242 -4.01863 0.00249381 -0.00475144 0.295911 -0.39736 8.92464 3.77923e-16 0.00111547 0.00558181 0.00137151 7.285e-05 0.000876239 0.00322764 -0.807976 -0.829864 -0.00499391 -0.00863545 0.00111547 -0.00558181 1.22434 6.79186e-22 +0.1 0.4 0 7.6881 9.50123e-17 0.254958 -0.608718 -0.000883571 -0.00101673 -1.70925 3.61574 0.115512 0.330845 0.000511829 -0.00222413 0.254958 0.608718 9.33895 -3.44977e-18 -0.00204635 0.00507101 0.0992458 0.354614 -3.99485 3.20364 -0.00205933 -0.00342837 -0.000883571 0.00101673 -0.00204635 -0.00507101 1.03088 -9.53548e-17 0.000426998 -0.00247572 0.00309717 0.00189488 -0.54051 0.637895 -1.70925 -3.61574 0.0992458 -0.354614 0.000426998 0.00247572 7.70838 2.36387e-16 0.28412 0.614605 -0.00434373 0.000970658 0.115512 -0.330845 -3.99485 -3.20364 0.00309717 -0.00189488 0.28412 -0.614605 9.33736 1.90124e-16 0.000895099 0.00349843 0.000511829 0.00222413 -0.00205933 0.00342837 -0.54051 -0.637895 -0.00434373 -0.000970658 0.000895099 -0.00349843 1.03138 -1.37505e-16 +0.1 0.5 0 7.52233 -7.43104e-19 0.0897237 -0.756738 0.000626792 0.000349057 -1.0236 1.52161 0.123481 0.319696 -0.000272448 -0.000654482 0.0897237 0.756738 9.44155 9.39616e-17 0.00824685 -0.000915918 0.127495 0.33245 -3.46392 1.81984 -0.000748758 -0.00547241 0.000626792 -0.000349057 0.00824685 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-0.00225309 0.00316926 0.532581 -0.393903 8.5393 1.48135e-18 -0.0114269 -0.00631692 0.410281 -0.541262 -3.54144 -5.15327 -0.000807724 0.0133625 -0.00291957 0.00356718 -0.0114269 0.00631692 1.2172 -9.53663e-17 0.00687837 0.0106556 0.00804956 -0.00127856 -0.536424 -1.01887 -2.27133 5.79459 0.410281 0.541262 0.00687837 -0.0106556 8.50651 5.87375e-16 0.571572 -0.39026 -0.0117991 -0.000956189 0.41581 0.513188 -3.54144 5.15327 0.00804956 0.00127856 0.571572 0.39026 8.56921 4.64905e-18 -0.00228487 -0.00795245 -0.00225309 -0.00316926 -0.000807724 -0.0133625 -0.536424 1.01887 -0.0117991 0.000956189 -0.00228487 0.00795245 1.2174 1.18218e-21 +0.8 0.8 0 8.69822 7.66789e-16 0.245269 0.0244637 -0.00183555 -0.0361419 -4.49237 -5.72241 0.449364 -0.470666 -0.026176 0.0246939 0.245269 -0.0244637 8.36016 -1.48538e-17 0.00469979 -0.0114803 0.422597 -0.451042 -4.9501 -5.16715 -0.0117827 0.0038205 -0.00183555 0.0361419 0.00469979 0.0114803 1.35703 -9.53468e-17 0.0280417 -0.0171621 0.0043651 -0.00864756 -0.864987 -1.01569 -4.49237 5.72241 0.422597 0.451042 0.0280417 0.0171621 8.72643 1.24341e-15 0.268453 0.00776196 -0.00504607 -0.0320785 0.449364 0.470666 -4.9501 5.16715 0.0043651 0.00864756 0.268453 -0.00776196 8.36972 1.93608e-17 0.00400098 -0.0089389 -0.026176 -0.0246939 -0.0117827 -0.0038205 -0.864987 1.01569 -0.00504607 0.0320785 0.00400098 0.0089389 1.3571 1.07306e-20 +0.8 0.9 0 8.85285 -9.94414e-18 -0.0157153 -0.212268 -0.0140787 0.019902 -6.21661 -4.51226 0.376934 -0.492683 0.0230013 -0.00775473 -0.0157153 0.212268 8.2387 -2.21658e-15 0.0100517 0.00546287 0.406644 -0.528236 -5.98342 -4.34417 -0.00496012 -0.0106351 -0.0140787 -0.019902 0.0100517 -0.00546287 1.41227 -4.10077e-15 -0.000255152 0.0242382 -0.0136114 -0.00112505 -1.13209 -0.822607 -6.21661 4.51226 0.406644 0.528236 -0.000255152 -0.0242382 8.85544 -7.72758e-16 -0.0201952 0.168123 -0.0138404 0.0196392 0.376934 0.492683 -5.98342 4.34417 -0.0136114 0.00112505 -0.0201952 -0.168123 8.22826 -1.49426e-15 0.011932 0.00704282 0.0230013 0.00775473 -0.00496012 0.0106351 -1.13209 0.822607 -0.0138404 -0.0196392 0.011932 -0.00704282 1.41251 -4.12651e-15 +0.9 0 0 8.67409 2.22539e-17 -0.149123 -0.0540188 -0.00752634 -0.00992203 -8.14307 -1.50965 0.131928 -0.273791 0.00547101 0.0112208 -0.149123 0.0540188 8.47292 4.67481e-15 -0.00283253 0.00288609 0.153255 -0.377258 -7.94252 -1.87555 0.00338678 -0.00226323 -0.00752634 0.00992203 -0.00283253 -0.00288609 1.52442 4.75864e-17 0.00846696 -0.00798388 0.00252538 0.00362518 -1.49076 -0.312021 -8.14307 1.50965 0.153255 0.377258 0.00846696 0.00798388 8.68135 -1.82131e-16 -0.146333 -0.0520308 -0.00674376 -0.00953999 0.131928 0.273791 -7.94252 1.87555 0.00252538 -0.00362518 -0.146333 0.0520308 8.46769 4.18273e-15 -0.00314819 0.00310568 0.00547101 -0.0112208 0.00338678 0.00226323 -1.49076 0.312021 -0.00674376 0.00953999 -0.00314819 -0.00310568 1.52444 -9.10335e-20 +0.9 0.1 0 8.45199 -5.94628e-18 -0.224722 0.185026 0.00323483 -0.0110791 -7.51943 0.562856 0.0851247 -0.32601 -0.00350402 0.010914 -0.224722 -0.185026 8.66611 2.98363e-16 0.00338736 0.0208151 0.0864051 -0.317664 -7.58135 -0.559867 -0.00323318 -0.0205979 0.00323483 0.0110791 0.00338736 -0.0208151 1.42197 2.22796e-21 -0.00522817 -0.0112529 -0.00507513 0.0209578 -1.40884 7.43541e-05 -7.51943 -0.562856 0.0864051 0.317664 -0.00522817 0.0112529 8.43788 1.1146e-18 -0.22334 -0.173813 0.00516226 -0.0110794 0.0851247 0.32601 -7.58135 0.559867 -0.00507513 -0.0209578 -0.22334 0.173813 8.66511 2.84815e-16 0.00532953 0.0208145 -0.00350402 -0.010914 -0.00323318 0.0205979 -1.40884 -7.43541e-05 0.00516226 0.0110794 0.00532953 -0.0208145 1.42198 2.22796e-21 +0.9 0.2 0 8.09784 -1.02986e-18 -0.336646 0.392935 0.00694373 0.00133076 -5.73997 1.90307 0.119586 -0.351498 -0.00713704 -0.000526976 -0.336646 -0.392935 9.02954 -5.15818e-18 -0.00469551 -0.00176162 0.105791 -0.3237 -6.49562 0.24069 0.0054349 0.000898484 0.00694373 -0.00133076 -0.00469551 0.00176162 1.22616 1.81874e-22 0.00136355 8.87639e-05 0.00532053 0.000576866 -1.14319 0.196777 -5.73997 -1.90307 0.105791 0.3237 0.00136355 -8.87639e-05 8.06575 -1.89469e-16 -0.302615 -0.397532 -0.00101673 0.000403014 0.119586 0.351498 -6.49562 -0.24069 0.00532053 -0.000576866 -0.302615 0.397532 8.99167 1.88916e-18 -0.00529065 0.00145175 -0.00713704 0.000526976 0.0054349 -0.000898484 -1.14319 -0.196777 -0.00101673 -0.000403014 -0.00529065 -0.00145175 1.22636 9.0937e-23 +0.9 0.3 0 7.72893 1.09109e-18 -0.274641 0.622973 0.00224068 0.00219318 -3.53081 1.93232 0.117075 -0.356208 -0.00271483 -0.000718529 -0.274641 -0.622973 9.3294 -2.96873e-18 -0.00545462 0.00188899 0.0740067 -0.346145 -5.10286 0.245442 0.00513787 -0.00254299 0.00224068 -0.00219318 -0.00545462 -0.00188899 1.02878 -2.72811e-22 -0.00248425 0.00100031 0.00466657 -0.000943701 -0.808786 0.197393 -3.53081 -1.93232 0.0740067 0.346145 -0.00248425 -0.00100031 7.70956 -1.90211e-16 -0.252044 -0.609867 0.00140846 -0.000402586 0.117075 0.356208 -5.10286 -0.245442 0.00466657 0.000943701 -0.252044 0.609867 9.34222 -1.24327e-17 -0.00600825 -5.86264e-05 -0.00271483 0.000718529 0.00513787 0.00254299 -0.808786 -0.197393 0.00140846 0.000402586 -0.00600825 5.86264e-05 1.02902 6.99078e-22 +0.9 0.4 0 7.55939 -7.43003e-19 -0.0913382 0.773018 -0.00107141 0.00120989 -1.73624 0.634249 0.0939156 -0.348427 0.000686271 -0.00148332 -0.0913382 -0.773018 9.53353 -9.62213e-19 0.00129023 -0.00735536 0.108027 -0.348199 -4.02896 -0.587288 -0.00656409 0.00512726 -0.00107141 -0.00120989 0.00129023 0.00735536 0.90201 3.63748e-22 0.00276146 0.000230162 -0.00652125 -0.00166256 -0.535195 0.000825117 -1.73624 -0.634249 0.108027 0.348199 0.00276146 -0.000230162 7.54235 -1.18232e-20 -0.0995809 -0.76569 -0.00214705 0.000435147 0.0939156 0.348427 -4.02896 0.587288 -0.00652125 0.00166256 -0.0995809 0.76569 9.54589 1.43667e-18 -0.00134037 -0.000311404 0.000686271 0.00148332 -0.00656409 -0.00512726 -0.535195 -0.000825117 -0.00214705 -0.000435147 -0.00134037 0.000311404 0.901324 9.23522e-20 +0.9 0.5 0 7.52233 7.43104e-19 0.0897237 0.756738 0.000626792 -0.000349057 -1.0236 -1.52161 0.123481 -0.319696 -0.000272448 0.000654482 0.0897237 -0.756738 9.44155 -9.39616e-17 0.00824685 0.000915918 0.127495 -0.33245 -3.46392 -1.81984 -0.000748758 0.00547241 0.000626792 0.000349057 0.00824685 -0.000915918 0.906962 2.65834e-17 0.00426374 0.00150912 0.00015591 -0.000241035 -0.43729 -0.319161 -1.0236 1.52161 0.127495 0.33245 0.00426374 -0.00150912 7.52818 2.98327e-17 0.101526 -0.74613 0.00518724 -0.000332211 0.123481 0.319696 -3.46392 1.81984 0.00015591 0.000241035 0.101526 0.74613 9.44621 -2.82468e-18 0.00770872 5.70739e-05 -0.000272448 -0.000654482 -0.000748758 -0.00547241 -0.43729 0.319161 0.00518724 0.000332211 0.00770872 -5.70739e-05 0.906462 -2.38375e-17 +0.9 0.6 0 7.6881 -9.50123e-17 0.254958 0.608718 -0.000883571 0.00101673 -1.70925 -3.61574 0.115512 -0.330845 0.000511829 0.00222413 0.254958 -0.608718 9.33895 3.44977e-18 -0.00204635 -0.00507101 0.0992458 -0.354614 -3.99485 -3.20364 -0.00205933 0.00342837 -0.000883571 -0.00101673 -0.00204635 0.00507101 1.03088 9.53548e-17 0.000426998 0.00247572 0.00309717 -0.00189488 -0.54051 -0.637895 -1.70925 3.61574 0.0992458 0.354614 0.000426998 -0.00247572 7.70838 -2.36387e-16 0.28412 -0.614605 -0.00434373 -0.000970658 0.115512 0.330845 -3.99485 3.20364 0.00309717 0.00189488 0.28412 0.614605 9.33736 -1.90124e-16 0.000895099 -0.00349843 0.000511829 -0.00222413 -0.00205933 -0.00342837 -0.54051 0.637895 -0.00434373 0.000970658 0.000895099 0.00349843 1.03138 1.37505e-16 +0.9 0.7 0 8.04518 -3.09917e-18 0.310637 0.386924 -0.00145873 0.00129109 -3.49495 -4.88606 0.128395 -0.325072 0.00137151 7.285e-05 0.310637 -0.386924 8.96093 0 -0.00244239 -0.00156514 0.14004 -0.335662 -5.04242 -4.01863 0.000876239 0.00322764 -0.00145873 -0.00129109 -0.00244239 0.00156514 1.22409 -1.54593e-21 0.0100556 -0.00227639 0.00249381 -0.00475144 -0.807976 -0.829864 -3.49495 4.88606 0.14004 0.335662 0.0100556 0.00227639 8.04153 5.19507e-18 0.295911 -0.39736 -0.00499391 -0.00863545 0.128395 0.325072 -5.04242 4.01863 0.00249381 0.00475144 0.295911 0.39736 8.92464 -3.77923e-16 0.00111547 -0.00558181 0.00137151 -7.285e-05 0.000876239 -0.00322764 -0.807976 0.829864 -0.00499391 0.00863545 0.00111547 0.00558181 1.22434 -6.79186e-22 +0.9 0.8 0 8.37329 -3.41041e-16 0.238646 0.170376 0.0073099 0.00920687 -5.70035 -4.83473 0.0993371 -0.311487 -0.000612433 -0.0114751 0.238646 -0.170376 8.67541 3.80248e-16 0.00461778 -0.00557375 0.116775 -0.322091 -6.47583 -4.00329 -0.00745363 0.00182351 0.0073099 -0.00920687 0.00461778 0.00557375 1.39834 3.50107e-21 -0.00978463 0.00344752 -0.000243669 -0.00873874 -1.12088 -0.814355 -5.70035 4.83473 0.116775 0.322091 -0.00978463 -0.00344752 8.38274 -1.70762e-17 0.239184 -0.186873 0.00578095 0.00852289 0.0993371 0.311487 -6.47583 4.00329 -0.000243669 0.00873874 0.239184 0.186873 8.67755 -5.60211e-17 0.00556822 -0.00664335 -0.000612433 0.0114751 -0.00745363 -0.00182351 -1.12088 0.814355 0.00578095 -0.00852289 0.00556822 0.00664335 1.39839 4.34224e-21 +0.9 0.9 0 8.54183 -1.70689e-16 0.0791721 0.0499222 -0.00402287 0.00472673 -7.3508 -3.5087 0.156338 -0.362381 0.00544354 -0.00273572 0.0791721 -0.0499222 8.46262 1.67754e-16 0.00342533 0.00144488 0.113582 -0.271405 -7.52447 -3.14818 -0.00257727 -0.00278741 -0.00402287 -0.00472673 0.00342533 -0.00144488 1.52742 1.68233e-20 0.00140432 0.00596347 -0.0035185 0.000504832 -1.39219 -0.625015 -7.3508 3.5087 0.113582 0.271405 0.00140432 -0.00596347 8.53607 -3.64075e-16 0.0811425 0.0504997 -0.00355888 0.00479735 0.156338 0.362381 -7.52447 3.14818 -0.0035185 -0.000504832 0.0811425 -0.0504997 8.46495 -5.94875e-16 0.00305602 0.0018264 0.00544354 0.00273572 -0.00257727 0.00278741 -1.39219 0.625015 -0.00355888 -0.00479735 0.00305602 -0.0018264 1.52742 1.7013e-20 +############################################################ +# Current time step : 4000000 +# Total number of measurements : 300000 +# Average temperature of the measurement : 298.793 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.66125 0 -0.0508433 0 -0.010941 0 -8.66125 0 0.0508433 0 0.010941 0 -0.0508433 0 8.59156 0 0.00940565 0 0.0508433 0 -8.59156 0 -0.00940565 0 -0.010941 0 0.00940565 0 1.59233 0 0.010941 0 -0.00940565 0 -1.59233 0 -8.66125 0 0.0508433 0 0.010941 0 8.66125 0 -0.0508433 0 -0.010941 0 0.0508433 0 -8.59156 0 -0.00940565 0 -0.0508433 0 8.59156 0 0.00940565 0 0.010941 0 -0.00940565 0 -1.59233 0 -0.010941 0 0.00940565 0 1.59233 0 +0 0.1 0 8.44472 1.45519e-19 -0.00711463 0.0213422 -0.0115979 -0.00543679 -7.91755 2.07714 0.0041393 -0.0216769 0.0124612 0.00300581 -0.00711463 -0.0213422 8.67267 1.68323e-21 0.0113003 0.0130313 0.0135211 0.0186773 -8.14353 1.30589 -0.0135868 -0.0104702 -0.0115979 0.00543679 0.0113003 -0.0130313 1.5205 4.78023e-17 0.00953152 -0.00794972 -0.00940365 0.0145691 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-0.00377239 1.52766 -1.92641e-14 0.00255809 -0.00597918 -0.00226527 0.00333573 -1.49393 -0.312688 -8.1366 1.50925 0.130453 0.389668 0.00255809 0.00597918 8.67513 2.0931e-15 -0.121101 -0.0597481 -0.0012947 -0.0063502 0.105774 0.270637 -7.93484 1.87416 -0.00226527 -0.00333573 -0.121101 0.0597481 8.45908 2.60031e-18 0.00156241 0.00377997 0.000846105 -0.00668994 -0.00101538 0.00410327 -1.49393 0.312688 -0.0012947 0.0063502 0.00156241 -0.00377997 1.52766 -1.93046e-14 +0.9 0.1 0 8.43265 2.87226e-16 -0.219374 0.194388 0.00130943 -0.00918879 -7.5038 0.559767 0.081324 -0.33379 -0.0015071 0.00914484 -0.219374 -0.194388 8.66639 5.94138e-19 -0.00231638 0.0143773 0.0823902 -0.309599 -7.58563 -0.55924 0.00241724 -0.014235 0.00130943 0.00918879 -0.00231638 -0.0143773 1.42115 -4.77477e-22 -0.00269771 -0.00921117 0.000868615 0.0158075 -1.4081 5.94987e-05 -7.5038 -0.559767 0.0823902 0.309599 -0.00269771 0.00921117 8.41953 3.85013e-16 -0.217734 -0.168201 0.00271859 -0.00919691 0.081324 0.33379 -7.58563 0.55924 0.000868615 -0.0158075 -0.217734 0.168201 8.66539 -9.5102e-17 -0.000705524 0.0155847 -0.0015071 -0.00914484 0.00241724 0.014235 -1.4081 -5.94987e-05 0.00271859 0.00919691 -0.000705524 -0.0155847 1.42119 -5.68425e-24 +0.9 0.2 0 8.1037 -1.01855e-18 -0.33329 0.388236 0.00818484 -8.9826e-05 -5.75233 1.90574 0.117774 -0.349503 -0.00772223 0.00101567 -0.33329 -0.388236 9.01915 -7.42985e-19 -0.00415289 -0.00142121 0.101723 -0.328969 -6.50287 0.255374 0.00485546 0.000868413 0.00818484 8.9826e-05 -0.00415289 0.00142121 1.22326 2.50107e-22 0.00236391 0.000884253 0.00763767 -0.00109776 -1.14022 0.19624 -5.75233 -1.90574 0.101723 0.328969 0.00236391 -0.000884253 8.07706 -3.73356e-22 -0.308921 -0.400297 -0.00210733 0.00105762 0.117774 0.349503 -6.50287 -0.255374 0.00763767 0.00109776 -0.308921 0.400297 9.0135 -4.70716e-21 -0.00779125 3.82772e-05 -0.00772223 -0.00101567 0.00485546 -0.000868413 -1.14022 -0.19624 -0.00210733 -0.00105762 -0.00779125 -3.82772e-05 1.22344 6.02531e-22 +0.9 0.3 0 7.71764 3.51501e-19 -0.284684 0.622868 0.00270938 0.00127358 -3.51432 1.92097 0.126116 -0.357612 -0.00353825 0.000788975 -0.284684 -0.622868 9.31795 -1.45947e-19 -0.00689141 0.000126515 0.0731242 -0.345547 -5.09356 0.242842 0.00703457 -0.000826271 0.00270938 -0.00127358 -0.00689141 -0.000126515 1.02659 3.41055e-22 -0.00222817 0.00141631 0.00659658 -0.0016708 -0.807223 0.197 -3.51432 -1.92097 0.0731242 0.345547 -0.00222817 -0.00141631 7.69378 -3.55742e-22 -0.248331 -0.613653 0.00233679 0.000183574 0.126116 0.357612 -5.09356 -0.242842 0.00659658 0.0016708 -0.248331 0.613653 9.34885 -2.00505e-17 -0.00798662 -0.000511121 -0.00353825 -0.000788975 0.00703457 0.000826271 -0.807223 -0.197 0.00233679 -0.000183574 -0.00798662 0.000511121 1.02677 -1.13685e-22 +0.9 0.4 0 7.549 -2.97264e-18 -0.0915163 0.771419 0.000147161 0.000377966 -1.73345 0.633444 0.0921063 -0.343537 -0.000766367 -0.00207991 -0.0915163 -0.771419 9.51135 -1.91725e-18 0.000640232 -0.00725228 0.101725 -0.348889 -4.00779 -0.585452 -0.0044567 0.00443608 0.000147161 -0.000377966 0.000640232 0.00725228 0.904348 -1.8758e-22 0.00232501 0.000840587 -0.00483458 -0.00212144 -0.536194 0.00101842 -1.73345 -0.633444 0.101725 0.348889 0.00232501 -0.000840587 7.53497 -1.92097e-19 -0.10459 -0.762855 -0.00117042 -0.000784863 0.0921063 0.343537 -4.00779 0.585452 -0.00483458 0.00212144 -0.10459 0.762855 9.51842 -1.5006e-18 -0.00254712 -0.00137269 -0.000766367 0.00207991 -0.0044567 -0.00443608 -0.536194 -0.00101842 -0.00117042 0.000784863 -0.00254712 0.00137269 0.903431 1.13685e-23 +0.9 0.5 0 7.54864 7.44029e-19 0.0917321 0.757501 0.001007 -0.00205628 -1.03081 -1.53205 0.122611 -0.326184 0.00153474 0.00143534 0.0917321 -0.757501 9.46379 -9.60585e-17 0.0053099 0.000762227 0.126088 -0.330658 -3.4716 -1.82955 0.00357173 0.00406024 0.001007 0.00205628 0.0053099 -0.000762227 0.906126 -1.81896e-22 0.002817 0.00451848 0.000730277 0.00301772 -0.435974 -0.318119 -1.03081 1.53205 0.126088 0.330658 0.002817 -0.00451848 7.5482 0 0.0913345 -0.750885 0.00439062 -0.00195685 0.122611 0.326184 -3.4716 1.82955 0.000730277 -0.00301772 0.0913345 0.750885 9.46523 1.06308e-18 0.00562386 -0.000361285 0.00153474 -0.00143534 0.00357173 -0.00406024 -0.435974 0.318119 0.00439062 0.00195685 0.00562386 0.000361285 0.905651 4.5474e-23 +0.9 0.6 0 7.72013 9.82037e-17 0.249528 0.616732 -0.00190255 -9.4284e-05 -1.7167 -3.63185 0.120286 -0.332452 0.000368073 0.00351715 0.249528 -0.616732 9.33273 -1.38202e-18 -0.00333785 -0.00309561 0.110454 -0.344618 -3.98038 -3.19165 0.000449005 0.00346053 -0.00190255 9.4284e-05 -0.00333785 0.00309561 1.02852 -9.53671e-17 0.0001084 0.00192626 0.00309732 0.000850598 -0.538921 -0.635944 -1.7167 3.63185 0.110454 0.344618 0.0001084 -0.00192626 7.73161 -7.43612e-19 0.267811 -0.618806 -0.00309656 -0.000674422 0.120286 0.332452 -3.98038 3.19165 0.00309732 -0.000850598 0.267811 0.618806 9.33259 1.88718e-16 -0.00217554 -0.00193666 0.000368073 -0.00351715 0.000449005 -0.00346053 -0.538921 0.635944 -0.00309656 0.000674422 -0.00217554 0.00193666 1.0291 -1.3688e-16 +0.9 0.7 0 8.04561 5.19023e-18 0.316162 0.38441 -0.000491205 0.00102273 -3.50208 -4.88584 0.120085 -0.330896 0.0005909 -0.000631597 0.316162 -0.38441 8.97508 5.14457e-18 -0.000785932 0.000255347 0.121393 -0.33545 -5.05938 -4.02635 0.0012073 0.000632691 -0.000491205 -0.00102273 -0.000785932 -0.000255347 1.2225 6.67611e-16 0.010356 -0.000395056 0.00110345 -0.00438731 -0.80697 -0.828757 -3.50208 4.88584 0.121393 0.33545 0.010356 0.000395056 8.04146 -3.87914e-16 0.304026 -0.393045 -0.00673717 -0.00748102 0.120085 0.330896 -5.05938 4.02635 0.00110345 0.00438731 0.304026 0.393045 8.94052 1.12576e-18 0.00185271 -0.0043214 0.0005909 0.000631597 0.0012073 -0.000632691 -0.80697 0.828757 -0.00673717 0.00748102 0.00185271 0.0043214 1.22266 7.72854e-16 +0.9 0.8 0 8.37904 -1.8983e-15 0.235431 0.172547 0.0053188 0.00694014 -5.70251 -4.83603 0.102897 -0.310665 -0.000260606 -0.00856172 0.235431 -0.172547 8.67166 1.90464e-15 0.00157225 -0.00235295 0.115132 -0.321513 -6.47374 -4.00399 -0.00297736 0.00091374 0.0053188 -0.00694014 0.00157225 0.00235295 1.40308 9.5369e-17 -0.00738891 0.00355261 0.000650733 -0.00380012 -1.12469 -0.817121 -5.70251 4.83603 0.115132 0.321513 -0.00738891 -0.00355261 8.38596 -2.22053e-15 0.236476 -0.18642 0.00375621 0.00722044 0.102897 0.310665 -6.47374 4.00399 0.000650733 0.00380012 0.236476 0.18642 8.67812 2.4765e-15 0.00195715 -0.00308857 -0.000260606 0.00856172 -0.00297736 -0.00091374 -1.12469 0.817121 0.00375621 -0.00722044 0.00195715 0.00308857 1.40314 2.10317e-21 +0.9 0.9 0 8.5394 -4.86591e-15 0.0685628 0.0469226 -0.00092677 -0.000389992 -7.34884 -3.50658 0.164553 -0.354826 0.000577701 0.000706574 0.0685628 -0.0469226 8.49622 5.01487e-18 0.000713137 0.00322839 0.124793 -0.270921 -7.55579 -3.16111 0.00062109 -0.00327303 -0.00092677 0.000389992 0.000713137 -0.00322839 1.52875 1.15385e-21 0.000631849 -3.33071e-05 -0.00159392 0.00302915 -1.39339 -0.625559 -7.34884 3.50658 0.124793 0.270921 0.000631849 3.33071e-05 8.53137 -4.56664e-15 0.0699506 0.0465956 -0.000474859 -0.000364849 0.164553 0.354826 -7.55579 3.16111 -0.00159392 -0.00302915 0.0699506 -0.0465956 8.49837 -3.86352e-16 0.000257521 0.0033731 0.000577701 -0.000706574 0.00062109 0.00327303 -1.39339 0.625559 -0.000474859 0.000364849 0.000257521 -0.0033731 1.52874 9.53673e-17 +############################################################ +# Current time step : 4500000 +# Total number of measurements : 350000 +# Average temperature of the measurement : 298.796 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.68699 0 -0.0324044 0 -0.00502266 0 -8.68699 0 0.0324044 0 0.00502266 0 -0.0324044 0 8.578 0 0.0144702 0 0.0324044 0 -8.578 0 -0.0144702 0 -0.00502266 0 0.0144702 0 1.58192 0 0.00502266 0 -0.0144702 0 -1.58192 0 -8.68699 0 0.0324044 0 0.00502266 0 8.68699 0 -0.0324044 0 -0.00502266 0 0.0324044 0 -8.578 0 -0.0144702 0 -0.0324044 0 8.578 0 0.0144702 0 0.00502266 0 -0.0144702 0 -1.58192 0 -0.00502266 0 0.0144702 0 1.58192 0 +0 0.1 0 8.45091 2.11847e-19 0.000465294 0.0257824 -0.00442616 -0.00638311 -7.92261 2.07814 -0.00433028 -0.0253221 0.00563467 0.00537842 0.000465294 -0.0257824 8.67467 -1.77409e-22 0.00843135 0.010951 0.00708986 0.0249963 -8.14464 1.30605 -0.0103667 -0.00907197 -0.00442616 0.00638311 0.00843135 -0.010951 1.52103 -4.76391e-17 0.00245179 -0.00716189 -0.00679201 0.0119423 -1.48746 0.311341 -7.92261 -2.07814 0.00708986 -0.0249963 0.00245179 0.00716189 8.45003 -4.35504e-21 -0.00198346 0.0253231 -0.00389921 -0.00650973 -0.00433028 0.0253221 -8.14464 -1.30605 -0.00679201 -0.0119423 -0.00198346 -0.0253231 8.6775 1.62837e-20 0.00898686 0.0104003 0.00563467 -0.00537842 -0.0103667 0.00907197 -1.48746 -0.311341 -0.00389921 0.00650973 0.00898686 -0.0104003 1.52106 3.4917e-20 +0 0.2 0 8.09827 -1.52221e-15 0.00129761 -0.0192109 0.00309404 0.000830795 -6.16153 3.37424 0.00273072 -0.000310548 -0.00310113 -1.36911e-05 0.00129761 0.0192109 8.9092 -6.42815e-16 -0.000794743 0.0211787 -0.00572543 -0.0184574 -7.05444 2.1816 -0.00731224 -0.0198983 0.00309404 -0.000830795 -0.000794743 -0.0211787 1.36359 -1.98454e-20 -0.00198779 0.00259254 0.00685539 0.0226916 -1.2395 0.511326 -6.16153 -3.37424 -0.00572543 0.0184574 -0.00198779 -0.00259254 8.10777 -2.12919e-15 -0.00649109 -0.000646418 0.00283013 0.00191566 0.00273072 0.000310548 -7.05444 -2.1816 0.00685539 -0.0226916 -0.00649109 0.000646418 8.89498 -1.72728e-20 0.00262498 0.0238168 -0.00310113 1.36911e-05 -0.00731224 0.0198983 -1.2395 -0.511326 0.00283013 -0.00191566 0.00262498 -0.0238168 1.3637 -2.31785e-20 +0 0.3 0 7.74749 3.80549e-16 0.00408598 0.0114804 0.00367724 0.00419048 -3.99092 3.41149 0.00292915 -0.00882751 -0.00398517 -0.00140826 0.00408598 -0.0114804 9.24341 3.4599e-16 -0.00408258 0.00471146 0.00232305 -0.00698325 -5.64265 2.15951 0.00221431 -0.00645925 0.00367724 -0.00419048 -0.00408258 -0.00471146 1.15966 3.63718e-22 -0.00101056 -0.00120229 0.00583413 -0.00159736 -0.920429 0.5194 -3.99092 -3.41149 0.00232305 0.00698325 -0.00101056 0.00120229 7.75064 4.86435e-16 -0.01057 -0.00628899 0.00104131 -0.00194722 0.00292915 0.00882751 -5.64265 -2.15951 0.00583413 0.00159736 -0.01057 0.00628899 9.24068 1.90251e-16 -0.00556963 0.00102615 -0.00398517 0.00140826 0.00221431 0.00645925 -0.920429 -0.5194 0.00104131 0.00194722 -0.00556963 -0.00102615 1.15955 -4.76742e-17 +0 0.4 0 7.53996 -6.03894e-22 -0.00155474 -0.00218732 -8.06575e-05 0.00331155 -2.24934 2.18124 -0.00629723 0.000810331 0.000314922 0.000765086 -0.00155474 0.00218732 9.44235 9.51246e-17 0.00891911 -0.00105878 0.00492841 0.0136622 -4.4544 1.28298 -0.00668839 0.00506472 -8.06575e-05 -0.00331155 0.00891911 0.00105878 0.970784 2.38361e-17 0.00501663 0.00243442 -0.00726671 0.00440069 -0.638885 0.317196 -2.24934 -2.18124 0.00492841 -0.0136622 0.00501663 -0.00243442 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0.196846 -3.52821 -1.93229 0.0795436 0.354037 1.89433e-05 -0.00189174 7.71547 -3.7163e-18 -0.242247 -0.625895 0.00182461 0.00173497 0.116419 0.359046 -5.10424 -0.237671 0.00670966 0.0029018 -0.242247 0.625895 9.34745 -8.2926e-18 -0.00772134 -0.00150015 -0.00426772 -0.000865707 0.00652521 -0.00174971 -0.806959 -0.196846 0.00182461 -0.00173497 -0.00772134 0.00150015 1.02605 -9.09296e-23 +0.9 0.4 0 7.54635 2.68555e-17 -0.088815 0.769591 -0.00100265 -0.000369008 -1.7203 0.627003 0.0992245 -0.34689 -0.00130756 -0.00182416 -0.088815 -0.769591 9.52278 -7.51974e-21 0.00138085 -0.00845015 0.104129 -0.349956 -4.00697 -0.587653 -0.00451709 0.00471215 -0.00100265 0.000369008 0.00138085 0.00845015 0.905583 1.02232e-19 0.00156036 0.00254766 -0.00573657 -0.00256467 -0.536243 0.00100581 -1.7203 -0.627003 0.104129 0.349956 0.00156036 -0.00254766 7.53082 -4.64538e-20 -0.0997991 -0.762206 -0.00143426 -0.00182751 0.0992245 0.34689 -4.00697 0.587653 -0.00573657 0.00256467 -0.0997991 0.762206 9.5245 1.43489e-18 -0.00173163 -0.00268862 -0.00130756 0.00182416 -0.00451709 -0.00471215 -0.536243 -0.00100581 -0.00143426 0.00182751 -0.00173163 0.00268862 0.904986 -7.27437e-22 +0.9 0.5 0 7.55532 -2.60246e-21 0.0947024 0.752019 0.000783087 -0.00223203 -1.03077 -1.53013 0.127528 -0.33165 0.00188698 0.000176368 0.0947024 -0.752019 9.47476 -1.76106e-18 0.00411097 0.00186731 0.122738 -0.327247 -3.48268 -1.83765 0.00402802 0.0028301 0.000783087 0.00223203 0.00411097 -0.00186731 0.907008 2.65858e-17 0.00179347 0.00377805 6.13013e-05 0.00313067 -0.436586 -0.318512 -1.03077 1.53013 0.122738 0.327247 0.00179347 -0.00377805 7.55066 7.38689e-19 0.0881776 -0.757609 0.00353217 -0.0022386 0.127528 0.33165 -3.48268 1.83765 6.13013e-05 -0.00313067 0.0881776 0.757609 9.47434 -9.72625e-19 0.00386941 -0.00124294 0.00188698 -0.000176368 0.00402802 -0.0028301 -0.436586 0.318512 0.00353217 0.0022386 0.00386941 0.00124294 0.906632 9.60444e-22 +0.9 0.6 0 7.72502 9.81097e-17 0.245377 0.61587 -0.001567 -0.000491688 -1.71586 -3.63424 0.118128 -0.332077 0.000745466 0.00320469 0.245377 -0.61587 9.31038 -1.37194e-18 -0.00249764 -0.00271254 0.117011 -0.341742 -3.97477 -3.18629 0.000130057 0.00233711 -0.001567 0.000491688 -0.00249764 0.00271254 1.02841 -4.7674e-17 -0.000736863 0.00196609 0.00133724 -0.000409487 -0.53903 -0.636052 -1.71586 3.63424 0.117011 0.341742 -0.000736863 -0.00196609 7.737 2.4074e-16 0.258024 -0.621759 -0.00275274 0.00090023 0.118128 0.332077 -3.97477 3.18629 0.00133724 0.000409487 0.258024 0.621759 9.31025 -4.1767e-20 -0.000408753 -0.00141084 0.000745466 -0.00320469 0.000130057 -0.00233711 -0.53903 0.636052 -0.00275274 -0.00090023 -0.000408753 0.00141084 1.02883 -1.36836e-16 +0.9 0.7 0 8.0464 4.91194e-18 0.309372 0.386687 0.000348842 0.00130087 -3.50219 -4.88541 0.126884 -0.324714 0.000190759 -0.00152398 0.309372 -0.386687 8.96086 -1.55041e-22 -0.00314925 0.00408604 0.127597 -0.330688 -5.04657 -4.01312 0.00537527 -0.00038074 0.000348842 -0.00130087 -0.00314925 -0.00408604 1.22133 -2.27324e-23 0.00778813 0.000973756 -0.000518029 -0.00149575 -0.806253 -0.828021 -3.50219 4.88541 0.127597 0.330688 0.00778813 -0.000973756 8.04082 -3.73866e-16 0.296796 -0.393328 -0.00583108 -0.00470335 0.126884 0.324714 -5.04657 4.01312 -0.000518029 0.00149575 0.296796 0.393328 8.924 -5.56241e-19 0.00102261 -0.00117778 0.000190759 0.00152398 0.00537527 0.00038074 -0.806253 0.828021 -0.00583108 0.00470335 0.00102261 0.00117778 1.22155 -5.48064e-22 +0.9 0.8 0 8.39389 2.27364e-15 0.224641 0.171829 -0.00256795 0.003487 -5.71307 -4.8459 0.111071 -0.30708 0.00402792 -0.00119396 0.224641 -0.171829 8.66448 1.34603e-18 -0.0008238 -0.00193907 0.122791 -0.31548 -6.46686 -4.00176 -0.000672955 0.00203352 -0.00256795 -0.003487 -0.0008238 0.00193907 1.40751 4.09994e-15 0.000626524 0.00624176 0.00303025 -0.00144108 -1.12825 -0.819732 -5.71307 4.8459 0.122791 0.31548 0.000626524 -0.00624176 8.39874 2.2723e-15 0.225355 -0.184061 -0.0042475 0.00464846 0.111071 0.30708 -6.46686 4.00176 0.00303025 0.00144108 0.225355 0.184061 8.66943 -1.77719e-17 -0.0013601 -0.00268588 0.00402792 0.00119396 -0.000672955 -0.00203352 -1.12825 0.819732 -0.0042475 -0.00464846 -0.0013601 0.00268588 1.40758 4.0981e-15 +0.9 0.9 0 8.53304 -1.19205e-19 0.0815895 0.0335681 -0.00125119 -0.000491283 -7.34288 -3.50422 0.147364 -0.346628 0.000816178 0.000936875 0.0815895 -0.0335681 8.47298 7.97528e-20 0.0036858 -0.00167851 0.118701 -0.287064 -7.53347 -3.15191 -0.00409234 8.82957e-07 -0.00125119 0.000491283 0.0036858 0.00167851 1.52716 -9.53395e-17 0.00130664 -0.00018691 -0.00253652 -0.00268113 -1.39195 -0.624911 -7.34288 3.50422 0.118701 0.287064 0.00130664 0.00018691 8.52636 7.17479e-20 0.082634 0.0337702 -0.00102634 -0.000782526 0.147364 0.346628 -7.53347 3.15191 -0.00253652 0.00268113 0.082634 -0.0337702 8.47372 -3.71582e-16 0.00345509 -0.00144785 0.000816178 -0.000936875 -0.00409234 -8.82957e-07 -1.39195 0.624911 -0.00102634 0.000782526 0.00345509 0.00144785 1.52716 7.35144e-21 +############################################################ +# Current time step : 5000000 +# Total number of measurements : 400000 +# Average temperature of the measurement : 298.821 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.66591 0 -0.0121114 0 -0.00755654 -0 -8.66591 0 0.0121114 0 0.00755654 0 -0.0121114 0 8.56641 0 0.0124172 0 0.0121114 0 -8.56641 0 -0.0124172 0 -0.00755654 0 0.0124172 0 1.58192 0 0.00755654 0 -0.0124172 0 -1.58192 0 -8.66591 0 0.0121114 0 0.00755654 0 8.66591 0 -0.0121114 0 -0.00755654 0 0.0121114 0 -8.56641 0 -0.0124172 0 -0.0121114 0 8.56641 0 0.0124172 0 0.00755654 0 -0.0124172 0 -1.58192 0 -0.00755654 0 0.0124172 0 1.58192 0 +0 0.1 0 8.43446 -1.8532e-19 -0.00395779 0.00365618 -0.00303573 -0.00562924 -7.90717 2.07411 0.0033482 -0.00427222 0.00411493 0.00490883 -0.00395779 -0.00365618 8.6668 -1.90238e-16 0.00834976 0.0121274 0.00522449 0.00250579 -8.1382 1.30473 -0.0105433 -0.0101973 -0.00303573 0.00562924 0.00834976 -0.0121274 1.52049 -4.36622e-20 0.0012468 -0.00612764 -0.0065277 0.0129979 -1.48691 0.311231 -7.90717 -2.07411 0.00522449 -0.00250579 0.0012468 0.00612764 8.43364 -4.19379e-22 -0.00378922 0.00291642 -0.00252508 -0.00574504 0.0033482 0.00427222 -8.1382 -1.30473 -0.0065277 -0.0129979 -0.00378922 -0.00291642 8.67109 -6.5333e-20 0.00894934 0.0114491 0.00411493 -0.00490883 -0.0105433 0.0101973 -1.48691 -0.311231 -0.00252508 0.00574504 0.00894934 -0.0114491 1.5205 -4.17527e-20 +0 0.2 0 8.0995 1.63066e-21 -0.00375041 -0.0203899 0.000838925 0.00160747 -6.16304 3.3771 0.00555503 -0.000598321 -0.00137974 -0.00159871 -0.00375041 0.0203899 8.90616 -3.03262e-20 -0.0043943 0.0218242 -0.00356135 -0.0199699 -7.05534 2.1857 -0.00437392 -0.0220214 0.000838925 -0.00160747 -0.0043943 -0.0218242 1.36413 9.53973e-17 0.000429513 0.00258979 0.00903653 0.0206978 -1.23993 0.511511 -6.16304 -3.3771 -0.00356135 0.0199699 0.000429513 -0.00258979 8.10781 1.97989e-20 -0.00726687 -0.00045853 0.000594627 0.00273728 0.00555503 0.000598321 -7.05534 -2.1857 0.00903653 -0.0206978 -0.00726687 0.00045853 8.9007 8.05404e-21 -9.45173e-05 0.02279 -0.00137974 0.00159871 -0.00437392 0.0220214 -1.23993 -0.511511 0.000594627 -0.00273728 -9.45173e-05 -0.02279 1.36424 1.43266e-20 +0 0.3 0 7.74965 -3.8053e-16 0.00367774 0.0122058 0.00389819 0.00173118 -3.98847 3.40986 0.00402721 -0.00890938 -0.00310019 0.000463045 0.00367774 -0.0122058 9.2572 1.91951e-20 -0.00323934 0.00317678 -0.00386075 -0.00263838 -5.65277 2.15803 0.00230627 -0.00459488 0.00389819 -0.00173118 -0.00323934 -0.00317678 1.16073 1.17115e-21 0.000310108 -0.00162115 0.00294133 -0.00305057 -0.921382 0.520003 -3.98847 -3.40986 -0.00386075 0.00263838 0.000310108 0.00162115 7.75461 -2.80049e-21 -0.00725473 -0.00590389 -0.000664137 -0.0015535 0.00402721 0.00890938 -5.65277 -2.15803 0.00294133 0.00305057 -0.00725473 0.00590389 9.25023 -3.24873e-22 -0.00384551 -0.00166356 -0.00310019 -0.000463045 0.00230627 0.00459488 -0.921382 -0.520003 -0.000664137 0.0015535 -0.00384551 0.00166356 1.16067 5.79888e-22 +0 0.4 0 7.55541 -1.15563e-16 -0.00768137 -0.00283704 0.000515137 0.00321798 -2.25512 2.18687 -0.00205259 0.000594866 -0.00127098 0.00091969 -0.00768137 0.00283704 9.46666 6.58534e-22 0.00748676 0.000694281 0.00338901 0.0166283 -4.4894 1.29131 -0.00657733 0.00311605 0.000515137 -0.00321798 0.00748676 -0.000694281 0.972281 -6.10803e-17 0.00444697 0.00178856 -0.00581916 0.00597385 -0.64045 0.318035 -2.25512 -2.18687 0.00338901 -0.0166283 0.00444697 -0.00178856 7.55523 -9.51321e-17 0.000351692 -0.00416188 -0.00187453 0.00112401 -0.00205259 -0.000594866 -4.4894 -1.29131 -0.00581916 -0.00597385 0.000351692 0.00416188 9.47795 -2.8621e-21 0.00653502 0.00132109 -0.00127098 -0.00091969 -0.00657733 -0.00311605 -0.64045 -0.318035 -0.00187453 -0.00112401 0.00653502 -0.00132109 0.972221 -4.76912e-17 +0 0.5 0 7.35589 0 -0.0249761 0 0.000299851 0 -1.50357 0 -0.0269969 0 -0.00667316 0 -0.0249761 0 9.56746 0 -0.00156173 0 -0.0185908 0 -4.05964 0 -0.000607885 0 0.000299851 0 -0.00156173 0 0.899882 0 -0.0033654 0 0.00207499 0 -0.530995 0 -1.50357 0 -0.0185908 0 -0.0033654 0 7.34638 0 -0.0266683 0 -0.0026799 0 -0.0269969 0 -4.05964 0 0.00207499 0 -0.0266683 0 9.57523 0 0.00370557 0 -0.00667316 0 -0.000607885 0 -0.530995 0 -0.0026799 0 0.00370557 0 0.89954 0 +0 0.6 0 7.55541 1.15563e-16 -0.00768137 0.00283704 0.000515137 -0.00321798 -2.25512 -2.18687 -0.00205259 -0.000594866 -0.00127098 -0.00091969 -0.00768137 -0.00283704 9.46666 -6.58534e-22 0.00748676 -0.000694281 0.00338901 -0.0166283 -4.4894 -1.29131 -0.00657733 -0.00311605 0.000515137 0.00321798 0.00748676 0.000694281 0.972281 6.10803e-17 0.00444697 -0.00178856 -0.00581916 -0.00597385 -0.64045 -0.318035 -2.25512 2.18687 0.00338901 0.0166283 0.00444697 0.00178856 7.55523 9.51321e-17 0.000351692 0.00416188 -0.00187453 -0.00112401 -0.00205259 0.000594866 -4.4894 1.29131 -0.00581916 0.00597385 0.000351692 -0.00416188 9.47795 2.8621e-21 0.00653502 -0.00132109 -0.00127098 0.00091969 -0.00657733 0.00311605 -0.64045 0.318035 -0.00187453 0.00112401 0.00653502 0.00132109 0.972221 4.76912e-17 +0 0.7 0 7.74965 3.8053e-16 0.00367774 -0.0122058 0.00389819 -0.00173118 -3.98847 -3.40986 0.00402721 0.00890938 -0.00310019 -0.000463045 0.00367774 0.0122058 9.2572 -1.91951e-20 -0.00323934 -0.00317678 -0.00386075 0.00263838 -5.65277 -2.15803 0.00230627 0.00459488 0.00389819 0.00173118 -0.00323934 0.00317678 1.16073 -1.17115e-21 0.000310108 0.00162115 0.00294133 0.00305057 -0.921382 -0.520003 -3.98847 3.40986 -0.00386075 -0.00263838 0.000310108 -0.00162115 7.75461 2.80049e-21 -0.00725473 0.00590389 -0.000664137 0.0015535 0.00402721 -0.00890938 -5.65277 2.15803 0.00294133 -0.00305057 -0.00725473 -0.00590389 9.25023 3.24873e-22 -0.00384551 0.00166356 -0.00310019 0.000463045 0.00230627 -0.00459488 -0.921382 0.520003 -0.000664137 -0.0015535 -0.00384551 -0.00166356 1.16067 -5.79888e-22 +0 0.8 0 8.0995 -1.63066e-21 -0.00375041 0.0203899 0.000838925 -0.00160747 -6.16304 -3.3771 0.00555503 0.000598321 -0.00137974 0.00159871 -0.00375041 -0.0203899 8.90616 3.03262e-20 -0.0043943 -0.0218242 -0.00356135 0.0199699 -7.05534 -2.1857 -0.00437392 0.0220214 0.000838925 0.00160747 -0.0043943 0.0218242 1.36413 -9.53973e-17 0.000429513 -0.00258979 0.00903653 -0.0206978 -1.23993 -0.511511 -6.16304 3.3771 -0.00356135 -0.0199699 0.000429513 0.00258979 8.10781 -1.97989e-20 -0.00726687 0.00045853 0.000594627 -0.00273728 0.00555503 -0.000598321 -7.05534 2.1857 0.00903653 0.0206978 -0.00726687 -0.00045853 8.9007 -8.05404e-21 -9.45173e-05 -0.02279 -0.00137974 -0.00159871 -0.00437392 -0.0220214 -1.23993 0.511511 0.000594627 0.00273728 -9.45173e-05 0.02279 1.36424 -1.43266e-20 +0 0.9 0 8.43446 1.8532e-19 -0.00395779 -0.00365618 -0.00303573 0.00562924 -7.90717 -2.07411 0.0033482 0.00427222 0.00411493 -0.00490883 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0.00129164 0.0015407 0.00528384 0.00172552 -0.805935 0.827676 -0.00593884 0.00440538 0.00132785 0.000415228 1.22108 3.00177e-21 +0.9 0.8 0 8.40909 -2.52695e-17 0.232707 0.188466 -0.00392979 0.00423021 -5.72288 -4.85561 0.11427 -0.325786 0.00562382 -0.00106428 0.232707 -0.188466 8.66439 1.14343e-15 -0.00202304 -0.00128449 0.106079 -0.306842 -6.46586 -4.00126 0.000790611 0.00223008 -0.00392979 -0.00423021 -0.00202304 0.00128449 1.40929 -4.32073e-22 0.000763755 0.00795028 0.00361595 3.49154e-05 -1.1297 -0.820777 -5.72288 4.85561 0.106079 0.306842 0.000763755 -0.00795028 8.41176 1.13429e-18 0.234801 -0.167526 -0.00531485 0.00591062 0.11427 0.325786 -6.46586 4.00126 0.00361595 -3.49154e-05 0.234801 0.167526 8.66752 2.46883e-15 -0.00277946 -0.00186918 0.00562382 0.00106428 0.000790611 -0.00223008 -1.1297 0.820777 -0.00531485 -0.00591062 -0.00277946 0.00186918 1.40937 -2.95629e-22 +0.9 0.9 0 8.54268 4.88576e-15 0.081326 0.0464035 -0.00264795 -0.00203833 -7.35141 -3.50881 0.152181 -0.359173 0.00146952 0.00292075 0.081326 -0.0464035 8.47819 1.96764e-17 0.00129461 -0.00473831 0.113116 -0.275813 -7.5386 -3.15391 -0.0031781 0.00376676 -0.00264795 0.00203833 0.00129461 0.00473831 1.52386 -3.84112e-14 0.00346561 -0.000757101 0.000890263 -0.0045315 -1.38894 -0.623557 -7.35141 3.50881 0.113116 0.275813 0.00346561 0.000757101 8.53539 4.18729e-15 0.0831025 0.0465752 -0.00275964 -0.00214619 0.152181 0.359173 -7.5386 3.15391 0.000890263 0.0045315 0.0831025 -0.0465752 8.48035 3.71369e-18 0.00111187 -0.00453008 0.00146952 -0.00292075 -0.0031781 -0.00376676 -1.38894 0.623557 -0.00275964 0.00214619 0.00111187 0.00453008 1.52386 -3.82482e-14 +############################################################ +# Current time step : 5500000 +# Total number of measurements : 450000 +# Average temperature of the measurement : 298.806 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.67378 0 -0.00294941 0 -0.00453735 0 -8.67378 0 0.00294941 0 0.00453735 0 -0.00294941 0 8.59186 0 0.0116523 0 0.00294941 0 -8.59186 0 -0.0116523 0 -0.00453735 0 0.0116523 0 1.59233 0 0.00453735 0 -0.0116523 0 -1.59233 0 -8.67378 0 0.00294941 0 0.00453735 0 8.67378 0 -0.00294941 0 -0.00453735 0 0.00294941 0 -8.59186 0 -0.0116523 0 -0.00294941 0 8.59186 0 0.0116523 0 0.00453735 0 -0.0116523 0 -1.59233 0 -0.00453735 0 0.0116523 0 1.59233 0 +0 0.1 0 8.43971 4.61452e-15 -0.000146787 -0.000330128 -0.00644958 -0.00142715 -7.9131 2.07562 9.59232e-05 0.00034341 0.00658311 8.56525e-05 -0.000146787 0.000330128 8.67296 -7.9052e-22 0.00890412 0.00687234 0.000580833 -0.000157875 -8.14445 1.30616 -0.0100124 -0.0049804 -0.00644958 0.00142715 0.00890412 -0.00687234 1.51968 -4.77103e-17 0.00573832 -0.00287416 -0.00774675 0.00804773 -1.48612 0.311061 -7.9131 -2.07562 0.000580833 0.000157875 0.00573832 0.00287416 8.4391 4.18574e-15 0.000524487 -0.000536672 -0.00622767 -0.00164139 9.59232e-05 -0.00034341 -8.14445 -1.30616 -0.00774675 -0.00804773 0.000524487 0.000536672 8.67737 -1.91553e-19 0.00915142 0.00638136 0.00658311 -8.56525e-05 -0.0100124 0.0049804 -1.48612 -0.311061 -0.00622767 0.00164139 0.00915142 -0.00638136 1.5197 -3.06175e-20 +0 0.2 0 8.10613 7.53206e-21 -0.00225233 -0.0170444 0.00272629 0.00176755 -6.16866 3.37889 0.00436975 -0.00131631 -0.0031325 -0.00099848 -0.00225233 0.0170444 8.91874 -1.35159e-20 -0.00154978 0.0194323 -0.0013495 -0.0168143 -7.06136 2.18394 -0.00599913 -0.0187095 0.00272629 -0.00176755 -0.00154978 -0.0194323 1.3635 -1.05272e-20 -0.000942606 0.00358295 0.00592485 0.0193196 -1.23938 0.511237 -6.16866 -3.37889 -0.0013495 0.0168143 -0.000942606 -0.00358295 8.11245 8.70945e-21 -0.00799143 0.000607399 0.00215753 0.00294571 0.00436975 0.00131631 -7.06136 -2.18394 0.00592485 -0.0193196 -0.00799143 -0.000607399 8.90967 -3.74102e-21 0.00221384 0.0203021 -0.0031325 0.00099848 -0.00599913 0.0187095 -1.23938 -0.511237 0.00215753 -0.00294571 0.00221384 -0.0203021 1.36358 -6.21285e-21 +0 0.3 0 7.76108 2.16539e-21 0.00186194 0.0121867 0.00386519 0.00335348 -4.00071 3.42193 0.00454179 -0.0082392 -0.00392067 -0.000965696 0.00186194 -0.0121867 9.28578 1.1155e-20 -0.00223292 0.00246102 -0.000913302 -0.00473082 -5.67839 2.16298 0.00149203 -0.00345596 0.00386519 -0.00335348 -0.00223292 -0.00246102 1.16165 6.36632e-22 -0.000456883 -0.00118301 0.00109408 -0.00234751 -0.921933 0.52035 -4.00071 -3.42193 -0.000913302 0.00473082 -0.000456883 0.00118301 7.76467 3.55547e-21 -0.00936817 -0.00856412 -0.00014441 -0.00149904 0.00454179 0.0082392 -5.67839 -2.16298 0.00109408 0.00234751 -0.00936817 0.00856412 9.27068 1.90245e-16 -0.00200236 -0.0021119 -0.00392067 0.000965696 0.00149203 0.00345596 -0.921933 -0.52035 -0.00014441 0.00149904 -0.00200236 0.0021119 1.16162 1.27895e-21 +0 0.4 0 7.54345 9.51299e-17 -0.00654319 -0.00273495 0.000910002 0.00198926 -2.25184 2.18288 -0.00253025 0.000615959 -0.000925025 0.000807324 -0.00654319 0.00273495 9.45513 1.46385e-21 0.00738293 0.00224074 0.00413131 0.0153 -4.47156 1.28688 -0.00664129 0.00134934 0.000910002 -0.00198926 0.00738293 -0.00224074 0.972278 -2.27369e-23 0.00313558 0.00105451 -0.00562517 0.00638685 -0.639864 0.317874 -2.25184 -2.18288 0.00413131 -0.0153 0.00313558 -0.00105451 7.54618 -1.81447e-22 -0.0016093 -0.00275669 -0.00193658 0.000769311 -0.00253025 -0.000615959 -4.47156 -1.28688 -0.00562517 -0.00638685 -0.0016093 0.00275669 9.46302 1.81307e-16 0.00695094 0.0022944 -0.000925025 -0.000807324 -0.00664129 -0.00134934 -0.639864 -0.317874 -0.00193658 -0.000769311 0.00695094 -0.0022944 0.972244 -2.38412e-17 +0 0.5 0 7.34525 0 -0.0239926 0 -0.00106499 0 -1.4964 0 -0.0287924 0 -0.00682473 0 -0.0239926 0 9.58783 0 -0.00183884 0 -0.0194584 0 -4.10691 0 -0.000465631 0 -0.00106499 0 -0.00183884 0 0.903315 0 -0.00373015 0 0.00178095 0 -0.535312 0 -1.4964 0 -0.0194584 0 -0.00373015 0 7.33266 0 -0.0303339 0 -0.00322017 0 -0.0287924 0 -4.10691 0 0.00178095 0 -0.0303339 0 9.59867 0 0.00283657 0 -0.00682473 0 -0.000465631 0 -0.535312 0 -0.00322017 0 0.00283657 0 0.902953 0 +0 0.6 0 7.54345 -9.51299e-17 -0.00654319 0.00273495 0.000910002 -0.00198926 -2.25184 -2.18288 -0.00253025 -0.000615959 -0.000925025 -0.000807324 -0.00654319 -0.00273495 9.45513 -1.46385e-21 0.00738293 -0.00224074 0.00413131 -0.0153 -4.47156 -1.28688 -0.00664129 -0.00134934 0.000910002 0.00198926 0.00738293 0.00224074 0.972278 2.27369e-23 0.00313558 -0.00105451 -0.00562517 -0.00638685 -0.639864 -0.317874 -2.25184 2.18288 0.00413131 0.0153 0.00313558 0.00105451 7.54618 1.81447e-22 -0.0016093 0.00275669 -0.00193658 -0.000769311 -0.00253025 0.000615959 -4.47156 1.28688 -0.00562517 0.00638685 -0.0016093 -0.00275669 9.46302 -1.81307e-16 0.00695094 -0.0022944 -0.000925025 0.000807324 -0.00664129 0.00134934 -0.639864 0.317874 -0.00193658 0.000769311 0.00695094 0.0022944 0.972244 2.38412e-17 +0 0.7 0 7.76108 -2.16539e-21 0.00186194 -0.0121867 0.00386519 -0.00335348 -4.00071 -3.42193 0.00454179 0.0082392 -0.00392067 0.000965696 0.00186194 0.0121867 9.28578 -1.1155e-20 -0.00223292 -0.00246102 -0.000913302 0.00473082 -5.67839 -2.16298 0.00149203 0.00345596 0.00386519 0.00335348 -0.00223292 0.00246102 1.16165 -6.36632e-22 -0.000456883 0.00118301 0.00109408 0.00234751 -0.921933 -0.52035 -4.00071 3.42193 -0.000913302 -0.00473082 -0.000456883 -0.00118301 7.76467 -3.55547e-21 -0.00936817 0.00856412 -0.00014441 0.00149904 0.00454179 -0.0082392 -5.67839 2.16298 0.00109408 -0.00234751 -0.00936817 -0.00856412 9.27068 -1.90245e-16 -0.00200236 0.0021119 -0.00392067 -0.000965696 0.00149203 -0.00345596 -0.921933 0.52035 -0.00014441 -0.00149904 -0.00200236 -0.0021119 1.16162 -1.27895e-21 +0 0.8 0 8.10613 -7.53206e-21 -0.00225233 0.0170444 0.00272629 -0.00176755 -6.16866 -3.37889 0.00436975 0.00131631 -0.0031325 0.00099848 -0.00225233 -0.0170444 8.91874 1.35159e-20 -0.00154978 -0.0194323 -0.0013495 0.0168143 -7.06136 -2.18394 -0.00599913 0.0187095 0.00272629 0.00176755 -0.00154978 0.0194323 1.3635 1.05272e-20 -0.000942606 -0.00358295 0.00592485 -0.0193196 -1.23938 -0.511237 -6.16866 3.37889 -0.0013495 -0.0168143 -0.000942606 0.00358295 8.11245 -8.70945e-21 -0.00799143 -0.000607399 0.00215753 -0.00294571 0.00436975 -0.00131631 -7.06136 2.18394 0.00592485 0.0193196 -0.00799143 0.000607399 8.90967 3.74102e-21 0.00221384 -0.0203021 -0.0031325 -0.00099848 -0.00599913 -0.0187095 -1.23938 0.511237 0.00215753 0.00294571 0.00221384 0.0203021 1.36358 6.21285e-21 +0 0.9 0 8.43971 -4.61452e-15 -0.000146787 0.000330128 -0.00644958 0.00142715 -7.9131 -2.07562 9.59232e-05 -0.00034341 0.00658311 -8.56525e-05 -0.000146787 -0.000330128 8.67296 7.9052e-22 0.00890412 -0.00687234 0.000580833 0.000157875 -8.14445 -1.30616 -0.0100124 0.0049804 -0.00644958 -0.00142715 0.00890412 0.00687234 1.51968 4.77103e-17 0.00573832 0.00287416 -0.00774675 -0.00804773 -1.48612 -0.311061 -7.9131 2.07562 0.000580833 -0.000157875 0.00573832 -0.00287416 8.4391 -4.18574e-15 0.000524487 0.000536672 -0.00622767 0.00164139 9.59232e-05 0.00034341 -8.14445 1.30616 -0.00774675 0.00804773 0.000524487 -0.000536672 8.67737 1.91553e-19 0.00915142 -0.00638136 0.00658311 8.56525e-05 -0.0100124 -0.0049804 -1.48612 0.311061 -0.00622767 -0.00164139 0.00915142 0.00638136 1.5197 3.06175e-20 +0.1 0 0 8.66212 2.44064e-15 -0.124322 -0.000110386 0.00106097 0.00558048 -8.13023 1.50701 0.119755 0.330997 -0.00212673 -0.00518689 -0.124322 0.000110386 8.45432 4.64015e-15 0.00503358 -5.93868e-05 0.11894 0.328094 -7.92806 1.87203 -0.0048921 0.00112508 0.00106097 -0.00558048 0.00503358 5.93868e-05 1.52687 1.92848e-14 -0.000517504 0.0058915 -0.00441447 0.00103621 -1.49314 0.312524 -8.13023 -1.50701 0.11894 -0.328094 -0.000517504 -0.0058915 8.66365 2.29108e-15 -0.123769 -0.00283192 0.00170276 0.00561393 0.119755 -0.330997 -7.92806 -1.87203 -0.00441447 -0.00103621 -0.123769 0.00283192 8.45421 4.18836e-15 0.00455907 6.3364e-05 -0.00212673 0.00518689 -0.0048921 -0.00112508 -1.49314 -0.312524 0.00170276 -0.00561393 0.00455907 -6.3364e-05 1.52686 1.9264e-14 +0.1 0.1 0 8.54533 4.74516e-15 0.0888745 -0.0400128 -0.00383655 -0.00168047 -7.3536 3.51051 0.142775 0.356674 0.00405226 -1.97274e-05 0.0888745 0.0400128 8.47271 -1.57503e-16 0.00121643 0.00404411 0.10882 0.284647 -7.53338 3.15213 -0.00281373 -0.00316538 -0.00383655 0.00168047 0.00121643 -0.00404411 1.52446 -3.84479e-14 0.00284287 -0.00289025 0.000592906 0.00402896 -1.38949 0.623803 -7.3536 -3.51051 0.10882 -0.284647 0.00284287 0.00289025 8.5379 3.02931e-15 0.0907396 -0.0403794 -0.00370036 -0.00140723 0.142775 -0.356674 -7.53338 -3.15213 0.000592906 -0.00402896 0.0907396 0.0403794 8.47461 5.80395e-16 0.00118156 0.00394868 0.00405226 1.97274e-05 -0.00281373 0.00316538 -1.38949 -0.623803 -0.00370036 0.00140723 0.00118156 -0.00394868 1.52446 -3.82417e-14 +0.1 0.2 0 8.39019 1.93249e-17 0.238516 -0.188679 -0.00342132 -0.00516914 -5.70972 4.84388 0.108572 0.328389 0.00584995 0.00216295 0.238516 0.188679 8.66142 3.80493e-16 -0.00128517 -0.00185375 0.101321 0.310607 -6.4631 4.00051 0.00206815 0.000664551 -0.00342132 0.00516914 -0.00128517 0.00185375 1.40789 4.10076e-15 -0.000623559 -0.00780646 0.000991047 -0.00182045 -1.12855 0.819941 -5.70972 -4.84388 0.101321 -0.310607 -0.000623559 0.00780646 8.39397 2.2939e-17 0.24134 0.169954 -0.00413897 -0.00665383 0.108572 -0.328389 -6.4631 -4.00051 0.000991047 0.00182045 0.24134 -0.169954 8.66415 -1.30325e-17 -0.00165884 -0.00108431 0.00584995 -0.00216295 0.00206815 -0.000664551 -1.12855 -0.819941 -0.00413897 0.00665383 -0.00165884 0.00108431 1.40795 4.09945e-15 +0.1 0.3 0 8.06794 -3.82008e-16 0.307194 -0.387421 -0.000801901 -0.00286597 -3.51951 4.90741 0.128011 0.313129 0.00219292 0.00157622 0.307194 0.387421 8.9834 6.44644e-16 -0.00219649 -0.000120166 0.131249 0.328555 -5.05806 4.01641 0.00174356 -0.00172317 -0.000801901 0.00286597 -0.00219649 0.000120166 1.217 -9.53657e-17 0.00621399 -0.00139272 0.00152437 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-2.27369e-22 +0.8 0.5 0 8.0048 -5.94575e-18 0.333191 1.2429 -0.0020214 8.48528e-05 0.246255 -2.50771 0.420345 -0.513634 0.000979092 0.000269141 0.333191 -1.2429 9.07906 3.18324e-21 0.00228962 0.000851503 0.425209 -0.506779 -1.99142 -3.05665 0.00439186 0.00189942 -0.0020214 -8.48528e-05 0.00228962 -0.000851503 0.907892 6.25264e-23 -0.000644574 0.00185296 -0.00444514 0.00315892 -0.166498 -0.515062 0.246255 2.50771 0.425209 0.506779 -0.000644574 -0.00185296 8.00725 -1.2023e-17 0.335038 -1.23359 0.00213914 0.00134554 0.420345 0.513634 -1.99142 3.05665 -0.00444514 -0.00315892 0.335038 1.23359 9.08741 1.73441e-21 0.000597141 0.00317013 0.000979092 -0.000269141 0.00439186 -0.00189942 -0.166498 0.515062 0.00213914 -0.00134554 0.000597141 -0.00317013 0.907842 -1.19207e-17 +0.8 0.6 0 8.17483 -5.94565e-17 0.572853 0.856707 -0.00524066 0.00238226 -0.459249 -4.50437 0.414486 -0.533648 0.00378168 0.00244213 0.572853 -0.856707 8.84488 9.89996e-18 0.00036545 -0.00113169 0.39902 -0.541756 -2.40106 -4.33487 -0.00136284 0.000368814 -0.00524066 -0.00238226 0.00036545 0.00113169 1.04869 2.3841e-17 0.000293543 0.000377201 0.000542312 -0.000188666 -0.270399 -0.831803 -0.459249 4.50437 0.39902 0.541756 0.000293543 -0.000377201 8.18315 8.92052e-18 0.570648 -0.844017 0.00160135 -0.000463138 0.414486 0.533648 -2.40106 4.33487 0.000542312 0.000188666 0.570648 0.844017 8.80745 0 6.00269e-05 -0.000232307 0.00378168 -0.00244213 -0.00136284 -0.000368814 -0.270399 0.831803 0.00160135 0.000463138 6.00269e-05 0.000232307 1.04891 3.52421e-22 +0.8 0.7 0 8.46253 1.90266e-16 0.578546 0.395861 -0.00514825 0.00128486 -2.26108 -5.78424 0.405484 -0.550275 0.00290746 0.00323172 0.578546 -0.395861 8.56896 3.74199e-16 -0.00966123 0.000363291 0.395461 -0.569818 -3.53699 -5.18309 0.00449796 0.0089028 -0.00514825 -0.00128486 -0.00966123 -0.000363291 1.22001 6.67596e-16 0.00456942 0.00784232 0.00781504 0.00272439 -0.537639 -1.02101 -2.26108 5.78424 0.395461 0.569818 0.00456942 -0.00784232 8.50353 -2.12348e-18 0.60672 -0.386713 -0.00865082 -0.000545466 0.405484 0.550275 -3.53699 5.18309 0.00781504 -0.00272439 0.60672 0.386713 8.5816 1.40423e-17 -0.00609767 -0.00611081 0.00290746 -0.00323172 0.00449796 -0.0089028 -0.537639 1.02101 -0.00865082 0.000545466 -0.00609767 0.00611081 1.22016 7.69704e-16 +0.8 0.8 0 8.67005 2.92773e-17 0.2652 0.0260685 0.00525462 -0.0240341 -4.47074 -5.69794 0.43479 -0.485783 -0.0216011 0.0113217 0.2652 -0.0260685 8.34444 -1.71628e-17 0.0078133 -0.00951282 0.409529 -0.455656 -4.93723 -5.14717 -0.012307 0.000180643 0.00525462 0.0240341 0.0078133 0.00951282 1.35492 9.53575e-17 0.0135155 -0.0148336 0.000254315 -0.0100346 -0.863557 -1.01403 -4.47074 5.69794 0.409529 0.455656 0.0135155 0.0148336 8.68797 -2.97552e-18 0.278188 0.0143119 0.0024276 -0.0194133 0.43479 0.485783 -4.93723 5.14717 0.000254315 0.0100346 0.278188 -0.0143119 8.34349 -3.7157e-16 0.00750507 -0.00663161 -0.0216011 -0.0113217 -0.012307 -0.000180643 -0.863557 1.01403 0.0024276 0.0194133 0.00750507 0.00663161 1.35498 -1.95537e-21 +0.8 0.9 0 8.83934 8.72548e-19 0.00426599 -0.179027 -0.0149411 0.0104651 -6.19734 -4.50449 0.378871 -0.530011 0.0180788 0.000391062 0.00426599 0.179027 8.21634 2.18677e-15 0.00278923 0.00991768 0.36989 -0.515196 -5.96729 -4.33622 0.00372319 -0.00973557 -0.0149411 -0.0104651 0.00278923 -0.00991768 1.40635 -6.86653e-21 0.00531254 0.0163295 -0.00941059 0.0074827 -1.12731 -0.819094 -6.19734 4.50449 0.36989 0.515196 0.00531254 -0.0163295 8.83295 -3.73089e-16 0.00364179 0.19682 -0.0138617 0.010146 0.378871 0.530011 -5.96729 4.33622 -0.00941059 -0.0074827 0.00364179 -0.19682 8.21662 1.89651e-15 0.0032414 0.0115947 0.0180788 -0.000391062 0.00372319 0.00973557 -1.12731 0.819094 -0.0138617 -0.010146 0.0032414 -0.0115947 1.4065 -2.72842e-21 +0.9 0 0 8.66212 -2.44064e-15 -0.124322 0.000110386 0.00106097 -0.00558048 -8.13023 -1.50701 0.119755 -0.330997 -0.00212673 0.00518689 -0.124322 -0.000110386 8.45432 -4.64015e-15 0.00503358 5.93868e-05 0.11894 -0.328094 -7.92806 -1.87203 -0.0048921 -0.00112508 0.00106097 0.00558048 0.00503358 -5.93868e-05 1.52687 -1.92848e-14 -0.000517504 -0.0058915 -0.00441447 -0.00103621 -1.49314 -0.312524 -8.13023 1.50701 0.11894 0.328094 -0.000517504 0.0058915 8.66365 -2.29108e-15 -0.123769 0.00283192 0.00170276 -0.00561393 0.119755 0.330997 -7.92806 1.87203 -0.00441447 0.00103621 -0.123769 -0.00283192 8.45421 -4.18836e-15 0.00455907 -6.3364e-05 -0.00212673 -0.00518689 -0.0048921 0.00112508 -1.49314 0.312524 0.00170276 0.00561393 0.00455907 6.3364e-05 1.52686 -1.9264e-14 +0.9 0.1 0 8.42983 -2.86425e-16 -0.235365 0.191213 0.00252242 -0.00511944 -7.50012 0.559044 0.0953791 -0.332201 -0.00286079 0.00517106 -0.235365 -0.191213 8.65152 -1.92237e-16 -0.00572626 0.00655712 0.099443 -0.312721 -7.57334 -0.557709 0.00594599 -0.00650423 0.00252242 0.00511944 -0.00572626 -0.00655712 1.41841 4.9721e-19 -0.00324707 -0.00500775 0.00523185 0.00851873 -1.40539 6.18561e-05 -7.50012 -0.559044 0.099443 0.312721 -0.00324707 0.00500775 8.41734 -2.77959e-16 -0.231338 -0.170047 0.00337064 -0.00485356 0.0953791 0.332201 -7.57334 0.557709 0.00523185 -0.00851873 -0.231338 0.170047 8.65581 -3.00924e-16 -0.00510772 0.00836207 -0.00286079 -0.00517106 0.00594599 0.00650423 -1.40539 -6.18561e-05 0.00337064 0.00485356 -0.00510772 -0.00836207 1.41844 5.1656e-19 +0.9 0.2 0 8.09169 5.96984e-18 -0.316101 0.390906 0.00391556 -0.00213161 -5.75084 1.90286 0.106964 -0.343917 -0.00324928 0.00243968 -0.316101 -0.390906 9.01013 7.43731e-19 -0.00171355 0.00093885 0.107078 -0.331818 -6.5145 0.257967 0.00194493 -0.00137212 0.00391556 0.00213161 -0.00171355 -0.00093885 1.21813 6.93474e-22 0.00231341 -0.000189088 0.00406966 -0.00220099 -1.13517 0.195402 -5.75084 -1.90286 0.107078 0.331818 0.00231341 0.000189088 8.08124 1.93234e-16 -0.314475 -0.386232 -0.00222613 1.29116e-06 0.106964 0.343917 -6.5145 -0.257967 0.00406966 0.00220099 -0.314475 0.386232 9.01864 -3.85967e-18 -0.00394097 -0.0015769 -0.00324928 -0.00243968 0.00194493 0.00137212 -1.13517 -0.195402 -0.00222613 -1.29116e-06 -0.00394097 0.0015769 1.21822 7.2758e-22 +0.9 0.3 0 7.74152 -2.42451e-16 -0.273532 0.632423 0.00116713 0.000852743 -3.53648 1.93962 0.116154 -0.359287 -0.001723 0.00110626 -0.273532 -0.632423 9.33695 2.09549e-17 -0.00187265 -0.000533431 0.0804058 -0.351743 -5.11204 0.235875 0.00247783 0.000201805 0.00116713 -0.000852743 -0.00187265 0.000533431 1.02823 6.83251e-17 -0.000330278 0.00146974 0.00261705 -0.000725351 -0.809643 0.197478 -3.53648 -1.93962 0.0804058 0.351743 -0.000330278 -0.00146974 7.72478 -2.15378e-22 -0.244092 -0.628148 0.00193022 0.00118869 0.116154 0.359287 -5.11204 -0.235875 0.00261705 0.000725351 -0.244092 0.628148 9.35375 -2.21428e-17 -0.00338138 -7.55274e-05 -0.001723 -0.00110626 0.00247783 -0.000201805 -0.809643 -0.197478 0.00193022 -0.00118869 -0.00338138 7.55274e-05 1.02822 4.76828e-17 +0.9 0.4 0 7.54455 -1.29681e-21 -0.0895971 0.768538 -0.00233491 -0.000274896 -1.72272 0.628314 0.101727 -0.346593 -0.000626931 -0.00318148 -0.0895971 -0.768538 9.51326 -9.63115e-19 0.00294541 -0.00358535 0.104966 -0.345794 -3.99373 -0.582889 -0.00346764 0.00144035 -0.00233491 0.000274896 0.00294541 0.00358535 0.903037 2.06244e-19 0.00148491 0.00159296 -0.00460114 -0.0002188 -0.534185 0.00116504 -1.72272 -0.628314 0.104966 0.345794 0.00148491 -0.00159296 7.53656 1.4748e-18 -0.101611 -0.757714 -0.00123835 -0.00243667 0.101727 0.346593 -3.99373 0.582889 -0.00460114 0.0002188 -0.101611 0.757714 9.51446 -1.51021e-18 0.00122389 0.000589886 -0.000626931 0.00318148 -0.00346764 -0.00144035 -0.534185 -0.00116504 -0.00123835 0.00243667 0.00122389 -0.000589886 0.902704 -1.25053e-22 +0.9 0.5 0 7.54764 3.13083e-17 0.0959429 0.751459 -0.000224475 -0.00167253 -1.02861 -1.52803 0.129198 -0.329535 -0.000300676 -0.00161249 0.0959429 -0.751459 9.4821 1.82037e-16 0.00292695 0.00077523 0.122484 -0.329515 -3.50027 -1.84696 6.39256e-05 0.0019669 -0.000224475 0.00167253 0.00292695 -0.00077523 0.908497 2.66695e-17 0.000148446 0.000691472 -0.0013144 -0.000937186 -0.437148 -0.318922 -1.02861 1.52803 0.122484 0.329515 0.000148446 -0.000691472 7.54047 1.48603e-18 0.0942134 -0.756733 0.00150533 -0.000627777 0.129198 0.329535 -3.50027 1.84696 -0.0013144 0.000937186 0.0942134 0.756733 9.47827 -9.51529e-17 0.00367897 -0.000746764 -0.000300676 0.00161249 6.39256e-05 -0.0019669 -0.437148 0.318922 0.00150533 0.000627777 0.00367897 0.000746764 0.908237 -4.83158e-23 +0.9 0.6 0 7.74258 1.93234e-16 0.250034 0.630631 -0.00258415 0.000267389 -1.71331 -3.62975 0.125367 -0.343847 0.000770584 0.00195205 0.250034 -0.630631 9.33599 4.13642e-18 -0.00123997 -0.0027481 0.124406 -0.347861 -3.99114 -3.18601 -0.000863668 0.00169594 -0.00258415 -0.000267389 -0.00123997 0.0027481 1.02838 1.19369e-22 0.000588196 0.0025283 0.000877708 -0.000621378 -0.539417 -0.636594 -1.71331 3.62975 0.124406 0.347861 0.000588196 -0.0025283 7.75348 -7.43206e-19 0.254324 -0.634812 -0.00240869 0.000618298 0.125367 0.343847 -3.99114 3.18601 0.000877708 0.000621378 0.254324 0.634812 9.33311 1.88759e-16 -0.000126114 -0.000864274 0.000770584 -0.00195205 -0.000863668 -0.00169594 -0.539417 0.636594 -0.00240869 -0.000618298 -0.000126114 0.000864274 1.02859 6.82106e-23 +0.9 0.7 0 8.06794 3.82008e-16 0.307194 0.387421 -0.000801901 0.00286597 -3.51951 -4.90741 0.128011 -0.313129 0.00219292 -0.00157622 0.307194 -0.387421 8.9834 -6.44644e-16 -0.00219649 0.000120166 0.131249 -0.328555 -5.05806 -4.01641 0.00174356 0.00172317 -0.000801901 -0.00286597 -0.00219649 -0.000120166 1.217 9.53657e-17 0.00621399 0.00139272 0.00152437 -0.00204091 -0.803313 -0.824941 -3.51951 4.90741 0.131249 0.328555 0.00621399 -0.00139272 8.06768 -1.20372e-18 0.29585 -0.395102 -0.0053222 -0.00343082 0.128011 0.313129 -5.05806 4.01641 0.00152437 0.00204091 0.29585 0.395102 8.94092 5.32616e-22 0.000138442 -0.00297882 0.00219292 0.00157622 0.00174356 -0.00172317 -0.803313 0.824941 -0.0053222 0.00343082 0.000138442 0.00297882 1.21727 5.91159e-22 +0.9 0.8 0 8.39019 -1.93249e-17 0.238516 0.188679 -0.00342132 0.00516914 -5.70972 -4.84388 0.108572 -0.328389 0.00584995 -0.00216295 0.238516 -0.188679 8.66142 -3.80493e-16 -0.00128517 0.00185375 0.101321 -0.310607 -6.4631 -4.00051 0.00206815 -0.000664551 -0.00342132 -0.00516914 -0.00128517 -0.00185375 1.40789 -4.10076e-15 -0.000623559 0.00780646 0.000991047 0.00182045 -1.12855 -0.819941 -5.70972 4.84388 0.101321 0.310607 -0.000623559 -0.00780646 8.39397 -2.2939e-17 0.24134 -0.169954 -0.00413897 0.00665383 0.108572 0.328389 -6.4631 4.00051 0.000991047 -0.00182045 0.24134 0.169954 8.66415 1.30325e-17 -0.00165884 0.00108431 0.00584995 0.00216295 0.00206815 0.000664551 -1.12855 0.819941 -0.00413897 -0.00665383 -0.00165884 -0.00108431 1.40795 -4.09945e-15 +0.9 0.9 0 8.54533 -4.74516e-15 0.0888745 0.0400128 -0.00383655 0.00168047 -7.3536 -3.51051 0.142775 -0.356674 0.00405226 1.97274e-05 0.0888745 -0.0400128 8.47271 1.57503e-16 0.00121643 -0.00404411 0.10882 -0.284647 -7.53338 -3.15213 -0.00281373 0.00316538 -0.00383655 -0.00168047 0.00121643 0.00404411 1.52446 3.84479e-14 0.00284287 0.00289025 0.000592906 -0.00402896 -1.38949 -0.623803 -7.3536 3.51051 0.10882 0.284647 0.00284287 -0.00289025 8.5379 -3.02931e-15 0.0907396 0.0403794 -0.00370036 0.00140723 0.142775 0.356674 -7.53338 3.15213 0.000592906 0.00402896 0.0907396 -0.0403794 8.47461 -5.80395e-16 0.00118156 -0.00394868 0.00405226 -1.97274e-05 -0.00281373 -0.00316538 -1.38949 0.623803 -0.00370036 -0.00140723 0.00118156 0.00394868 1.52446 3.82417e-14 +############################################################ +# Current time step : 6000000 +# Total number of measurements : 500000 +# Average temperature of the measurement : 298.801 +# Boltzmann constant under current units : 8.61734e-05 +# basis vector A1 = [2.522 0 0] +# basis vector A2 = [1.261 2.18412 0] +# basis vector A3 = [0 0 20] +############################################################ +# qx qy qz Phi(q) +0 0 0 8.67413 0 -0.0126997 0 -0.00216704 0 -8.67413 0 0.0126997 0 0.00216704 0 -0.0126997 0 8.58559 0 0.0132872 0 0.0126997 0 -8.58559 -0 -0.0132872 0 -0.00216704 0 0.0132872 0 1.59753 0 0.00216704 0 -0.0132872 0 -1.59753 0 -8.67413 0 0.0126997 0 0.00216704 0 8.67413 0 -0.0126997 0 -0.00216704 0 0.0126997 0 -8.58559 0 -0.0132872 0 -0.0126997 0 8.58559 0 0.0132872 0 0.00216704 0 -0.0132872 0 -1.59753 0 -0.00216704 0 0.0132872 0 1.59753 0 +0 0.1 0 8.45318 1.36999e-20 0.0106558 0.0064362 -0.00684621 0.000921659 -7.92676 2.0791 -0.0116076 -0.0041936 0.00649936 -0.00227759 0.0106558 -0.0064362 8.69534 -2.28279e-15 0.00546853 0.00625983 -0.00810461 0.0087652 -8.16489 1.30928 -0.00652138 -0.00510327 -0.00684621 -0.000921659 0.00546853 -0.00625983 1.52147 -3.3104e-20 0.00676483 -0.000738114 -0.00445217 0.00694079 -1.48786 0.311428 -7.92676 -2.0791 -0.00810461 -0.0087652 0.00676483 0.000738114 8.45291 3.8051e-16 0.0107718 0.00683395 -0.00677348 0.000644039 -0.0116076 0.0041936 -8.16489 -1.30928 -0.00445217 -0.00694079 0.0107718 -0.00683395 8.69909 -2.45184e-15 0.00570295 0.00599535 0.00649936 0.00227759 -0.00652138 0.00510327 -1.48786 -0.311428 -0.00677348 -0.000644039 0.00570295 -0.00599535 1.52148 -3.24644e-20 +0 0.2 0 8.1204 -2.54004e-20 0.00201663 -0.0206141 -0.000524642 0.000655536 -6.18013 3.38491 -0.00304515 0.00149392 0.000349461 -0.00118819 0.00201663 0.0206141 8.91785 -6.14279e-21 -0.000944415 0.0189977 -0.00642109 -0.0181518 -7.06324 2.1827 -0.00634825 -0.018078 -0.000524642 -0.000655536 -0.000944415 -0.0189977 1.36202 9.53636e-17 0.00120241 0.00109673 0.00643142 0.0187503 -1.23796 0.510682 -6.18013 -3.38491 -0.00642109 0.0181518 0.00120241 -0.00109673 8.12736 -1.37216e-20 -0.000742866 0.0018691 -0.000864931 0.00145794 -0.00304515 -0.00149392 -7.06324 -2.1827 0.00643142 -0.0187503 -0.000742866 -0.0018691 8.91022 -2.75341e-21 0.00141093 0.020034 0.000349461 0.00118819 -0.00634825 0.018078 -1.23796 -0.510682 -0.000864931 -0.00145794 0.00141093 -0.020034 1.36206 -3.9106e-21 +0 0.3 0 7.76514 -3.44689e-21 0.00474016 0.0115919 0.00433338 0.00170867 -4.00092 3.42288 -0.000212429 -0.00631901 -0.00365206 0.000731321 0.00474016 -0.0115919 9.2948 1.33461e-21 -0.00051516 0.00406331 -0.00483662 -0.00542614 -5.68533 2.16936 -0.000608357 -0.00402323 0.00433338 -0.00170867 -0.00051516 -0.00406331 1.16062 -4.76812e-17 0.000432055 -0.000433416 0.00136957 -0.00100527 -0.921089 0.519925 -4.00092 -3.42288 -0.00483662 0.00542614 0.000432055 0.000433416 7.76529 -4.49923e-21 -0.00499569 -0.00940323 -0.000266899 -8.34034e-05 -0.000212429 0.00631901 -5.68533 -2.16936 0.00136957 0.00100527 -0.00499569 0.00940323 9.28058 -4.33401e-22 -0.00156681 -0.000567253 -0.00365206 -0.000731321 -0.000608357 0.00402323 -0.921089 -0.519925 -0.000266899 8.34034e-05 -0.00156681 0.000567253 1.16063 -2.82069e-22 +0 0.4 0 7.53613 -1.1497e-16 -0.00768387 -0.00439141 0.000663407 0.00107337 -2.25137 2.18247 -0.00303221 0.00110298 -0.0015407 -0.000178252 -0.00768387 0.00439141 9.47132 9.51184e-17 0.00762062 0.00252825 0.0014965 0.0149191 -4.48072 1.29059 -0.00719698 0.000831825 0.000663407 -0.00107337 0.00762062 -0.00252825 0.972803 2.38413e-17 0.00298255 0.000792981 -0.00550519 0.00611521 -0.640355 0.318127 -2.25137 -2.18247 0.0014965 -0.0149191 0.00298255 -0.000792981 7.53212 -1.81457e-22 -0.00192151 -0.00260569 -0.00201179 0.00222657 -0.00303221 -0.00110298 -4.48072 -1.29059 -0.00550519 -0.00611521 -0.00192151 0.00260569 9.47501 -9.5347e-22 0.00663949 0.00201774 -0.0015407 0.000178252 -0.00719698 -0.000831825 -0.640355 -0.318127 -0.00201179 -0.00222657 0.00663949 -0.00201774 0.972815 8.52601e-23 +0 0.5 0 7.34049 0 -0.0222378 0 -0.0012377 0 -1.50704 0 -0.0227132 0 -0.0060713 0 -0.0222378 0 9.58829 0 -0.00213353 0 -0.0145185 0 -4.1038 0 0.000253337 0 -0.0012377 0 -0.00213353 0 0.900332 0 -0.00289847 0 0.00108126 0 -0.532393 0 -1.50704 0 -0.0145185 0 -0.00289847 0 7.32841 0 -0.0286004 0 -0.00305686 0 -0.0227132 0 -4.1038 0 0.00108126 0 -0.0286004 0 9.59635 0 0.00330422 0 -0.0060713 0 0.000253337 0 -0.532393 0 -0.00305686 0 0.00330422 0 0.899908 0 +0 0.6 0 7.53613 1.1497e-16 -0.00768387 0.00439141 0.000663407 -0.00107337 -2.25137 -2.18247 -0.00303221 -0.00110298 -0.0015407 0.000178252 -0.00768387 -0.00439141 9.47132 -9.51184e-17 0.00762062 -0.00252825 0.0014965 -0.0149191 -4.48072 -1.29059 -0.00719698 -0.000831825 0.000663407 0.00107337 0.00762062 0.00252825 0.972803 -2.38413e-17 0.00298255 -0.000792981 -0.00550519 -0.00611521 -0.640355 -0.318127 -2.25137 2.18247 0.0014965 0.0149191 0.00298255 0.000792981 7.53212 1.81457e-22 -0.00192151 0.00260569 -0.00201179 -0.00222657 -0.00303221 0.00110298 -4.48072 1.29059 -0.00550519 0.00611521 -0.00192151 -0.00260569 9.47501 9.5347e-22 0.00663949 -0.00201774 -0.0015407 -0.000178252 -0.00719698 0.000831825 -0.640355 0.318127 -0.00201179 0.00222657 0.00663949 0.00201774 0.972815 -8.52601e-23 +0 0.7 0 7.76514 3.44689e-21 0.00474016 -0.0115919 0.00433338 -0.00170867 -4.00092 -3.42288 -0.000212429 0.00631901 -0.00365206 -0.000731321 0.00474016 0.0115919 9.2948 -1.33461e-21 -0.00051516 -0.00406331 -0.00483662 0.00542614 -5.68533 -2.16936 -0.000608357 0.00402323 0.00433338 0.00170867 -0.00051516 0.00406331 1.16062 4.76812e-17 0.000432055 0.000433416 0.00136957 0.00100527 -0.921089 -0.519925 -4.00092 3.42288 -0.00483662 -0.00542614 0.000432055 -0.000433416 7.76529 4.49923e-21 -0.00499569 0.00940323 -0.000266899 8.34034e-05 -0.000212429 -0.00631901 -5.68533 2.16936 0.00136957 -0.00100527 -0.00499569 -0.00940323 9.28058 4.33401e-22 -0.00156681 0.000567253 -0.00365206 0.000731321 -0.000608357 -0.00402323 -0.921089 0.519925 -0.000266899 -8.34034e-05 -0.00156681 -0.000567253 1.16063 2.82069e-22 +0 0.8 0 8.1204 2.54004e-20 0.00201663 0.0206141 -0.000524642 -0.000655536 -6.18013 -3.38491 -0.00304515 -0.00149392 0.000349461 0.00118819 0.00201663 -0.0206141 8.91785 6.14279e-21 -0.000944415 -0.0189977 -0.00642109 0.0181518 -7.06324 -2.1827 -0.00634825 0.018078 -0.000524642 0.000655536 -0.000944415 0.0189977 1.36202 -9.53636e-17 0.00120241 -0.00109673 0.00643142 -0.0187503 -1.23796 -0.510682 -6.18013 3.38491 -0.00642109 -0.0181518 0.00120241 0.00109673 8.12736 1.37216e-20 -0.000742866 -0.0018691 -0.000864931 -0.00145794 -0.00304515 0.00149392 -7.06324 2.1827 0.00643142 0.0187503 -0.000742866 0.0018691 8.91022 2.75341e-21 0.00141093 -0.020034 0.000349461 -0.00118819 -0.00634825 -0.018078 -1.23796 0.510682 -0.000864931 0.00145794 0.00141093 0.020034 1.36206 3.9106e-21 +0 0.9 0 8.45318 -1.36999e-20 0.0106558 -0.0064362 -0.00684621 -0.000921659 -7.92676 -2.0791 -0.0116076 0.0041936 0.00649936 0.00227759 0.0106558 0.0064362 8.69534 2.28279e-15 0.00546853 -0.00625983 -0.00810461 -0.0087652 -8.16489 -1.30928 -0.00652138 0.00510327 -0.00684621 0.000921659 0.00546853 0.00625983 1.52147 3.3104e-20 0.00676483 0.000738114 -0.00445217 -0.00694079 -1.48786 -0.311428 -7.92676 2.0791 -0.00810461 0.0087652 0.00676483 -0.000738114 8.45291 -3.8051e-16 0.0107718 -0.00683395 -0.00677348 -0.000644039 -0.0116076 -0.0041936 -8.16489 1.30928 -0.00445217 0.00694079 0.0107718 0.00683395 8.69909 2.45184e-15 0.00570295 -0.00599535 0.00649936 -0.00227759 -0.00652138 -0.00510327 -1.48786 0.311428 -0.00677348 0.000644039 0.00570295 0.00599535 1.52148 3.24644e-20 +0.1 0 0 8.63521 2.41556e-15 -0.122871 -0.00128465 0.00020117 0.00652897 -8.10315 1.50161 0.118483 0.331366 -0.00148083 -0.00630761 -0.122871 0.00128465 8.45396 8.00031e-19 0.00332767 0.00137487 0.117353 0.327152 -7.92727 1.87192 -0.00354308 -0.000609248 0.00020117 -0.00652897 0.00332767 -0.00137487 1.52784 1.931e-14 0.000458302 0.00679145 -0.00234252 0.00186515 -1.49409 0.312729 -8.10315 -1.50161 0.117353 -0.327152 0.000458302 -0.00679145 8.63636 2.09302e-15 -0.122441 -0.00329554 0.000928471 0.00672164 0.118483 -0.331366 -7.92727 -1.87192 -0.00234252 -0.00186515 -0.122441 0.00329554 8.4535 -3.87153e-16 0.002711 0.0012859 -0.00148083 0.00630761 -0.00354308 0.000609248 -1.49409 -0.312729 0.000928471 -0.00672164 0.002711 -0.0012859 1.52782 1.92632e-14 +0.1 0.1 0 8.56011 -4.59958e-15 0.0899381 -0.0382417 -0.00533607 0.000698736 -7.36725 3.51669 0.141211 0.356051 0.00441742 -0.0027977 0.0899381 0.0382417 8.47751 -4.65751e-15 0.000904034 0.0031909 0.109214 0.286746 -7.53789 3.15428 -0.00219357 -0.00253312 -0.00533607 -0.000698736 0.000904034 -0.0031909 1.52069 -3.82593e-14 0.00522896 -0.00134755 0.000548622 0.00305376 -1.38605 0.622257 -7.36725 -3.51669 0.109214 -0.286746 0.00522896 0.00134755 8.55352 -3.81289e-15 0.0918404 -0.0385511 -0.00523628 0.000982345 0.141211 -0.356051 -7.53789 -3.15428 0.000548622 -0.00305376 0.0918404 0.0385511 8.47926 -4.19701e-15 0.000814461 0.00307017 0.00441742 0.0027977 -0.00219357 0.00253312 -1.38605 -0.622257 -0.00523628 -0.000982345 0.000814461 -0.00307017 1.52069 -3.82403e-14 +0.1 0.2 0 8.39404 3.50069e-16 0.243971 -0.190089 -0.00196209 -0.00604 -5.71223 4.84512 0.105373 0.332668 0.00521262 0.0037432 0.243971 0.190089 8.68063 -1.52089e-15 -0.00140944 -0.000314336 0.097494 0.313711 -6.47936 4.00887 0.00127962 -0.000716031 -0.00196209 0.00604 -0.00140944 0.000314336 1.4062 -1.60857e-21 -0.00213633 -0.0074792 0.00142906 -0.000716418 -1.12718 0.818948 -5.71223 -4.84512 0.097494 -0.313711 -0.00213633 0.0074792 8.39564 9.62127e-18 0.245227 0.169625 -0.00265852 -0.00730987 0.105373 -0.332668 -6.47936 -4.00887 0.00142906 0.000716418 0.245227 -0.169625 8.68196 -2.40203e-15 -0.00132996 8.75959e-05 0.00521262 -0.0037432 0.00127962 0.000716031 -1.12718 -0.818948 -0.00265852 0.00730987 -0.00132996 -8.75959e-05 1.40625 -6.96291e-22 +0.1 0.3 0 8.08049 -7.58095e-16 0.302849 -0.3837 -0.00164681 -0.00155752 -3.52879 4.91638 0.127999 0.30931 0.00188875 -1.72225e-05 0.302849 0.3837 8.97939 6.61344e-16 -0.00335262 0.000748079 0.131277 0.325277 -5.05722 4.01464 0.00167685 -0.00298568 -0.00164681 0.00155752 -0.00335262 -0.000748079 1.21926 6.67552e-16 0.00672435 -0.00118319 0.00204367 -0.000365568 -0.804761 0.82642 -3.52879 -4.91638 0.131277 -0.325277 0.00672435 0.00118319 8.08679 -1.04766e-15 0.294363 0.396362 -0.00570952 0.00398452 0.127999 -0.30931 -5.05722 -4.01464 0.00204367 0.000365568 0.294363 -0.396362 8.94341 -7.42883e-19 -0.00170879 0.00165079 0.00188875 1.72225e-05 0.00167685 0.00298568 -0.804761 -0.82642 -0.00570952 -0.00398452 -0.00170879 -0.00165079 1.21956 7.68975e-16 +0.1 0.4 0 7.74624 8.91896e-17 0.253957 -0.634582 -0.00163634 -0.000272777 -1.71399 3.63155 0.124426 0.347298 -4.13884e-05 -0.00137893 0.253957 0.634582 9.34903 6.9132e-19 -0.000737509 0.00161408 0.123431 0.347446 -4.00051 3.19523 -0.00053527 -0.000511304 -0.00163634 0.000272777 -0.000737509 -0.00161408 1.02819 8.52601e-23 -0.000559794 -0.00276562 0.000190683 0.000672507 -0.539043 0.636227 -1.71399 -3.63155 0.123431 -0.347446 -0.000559794 0.00276562 7.75549 2.63867e-18 0.255049 0.635521 -0.00175284 -0.00116618 0.124426 -0.347298 -4.00051 -3.19523 0.000190683 -0.000672507 0.255049 -0.635521 9.35349 1.48359e-18 0.000422734 0.000234664 -4.13884e-05 0.00137893 -0.00053527 0.000511304 -0.539043 -0.636227 -0.00175284 0.00116618 0.000422734 -0.000234664 1.02823 2.2736e-23 +0.1 0.5 0 7.54346 -1.49273e-18 0.0930293 -0.75307 0.000207774 0.00163018 -1.03064 1.53297 0.122658 0.331737 0.000137983 0.00159379 0.0930293 0.75307 9.48455 -1.82144e-16 0.00326667 -0.00100781 0.122224 0.335536 -3.50928 1.85001 -0.000378623 -0.00164118 0.000207774 -0.00163018 0.00326667 0.00100781 0.908819 -1.59152e-22 -6.08428e-05 -0.000832421 -0.00180855 0.00110165 -0.436993 0.31867 -1.03064 -1.53297 0.122224 -0.335536 -6.08428e-05 0.000832421 7.5375 4.68243e-17 0.0908257 0.755824 0.00132284 0.00116301 0.122658 -0.331737 -3.50928 -1.85001 -0.00180855 -0.00110165 0.0908257 -0.755824 9.47639 -5.30994e-22 0.00380874 0.000321069 0.000137983 -0.00159379 -0.000378623 0.00164118 -0.436993 -0.31867 0.00132284 -0.00116301 0.00380874 -0.000321069 0.908214 -4.5472e-23 +0.1 0.6 0 7.54545 -7.43246e-19 -0.0853819 -0.767475 -0.00238083 -0.000300584 -1.72248 -0.626628 0.103035 0.344022 -0.000607613 0.00258994 -0.0853819 0.767475 9.51296 0 0.00283352 0.00301067 0.107755 0.346709 -3.9875 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0.600836 0.388767 8.57881 9.31363e-18 -0.00683085 -0.0046937 0.00453402 -0.00313812 0.00558295 -0.00804938 -0.537057 1.01991 -0.0102121 0.000279477 -0.00683085 0.0046937 1.21876 -1.04586e-21 +0.8 0.8 0 8.68049 2.44676e-17 0.272403 0.0218296 0.00367512 -0.0232682 -4.47321 -5.70572 0.429617 -0.487381 -0.0200244 0.0119968 0.272403 -0.0218296 8.34185 3.05646e-17 0.00506717 -0.00964111 0.411978 -0.460666 -4.93321 -5.14378 -0.0106575 0.00229537 0.00367512 0.0232682 0.00506717 0.00964111 1.35503 9.53692e-17 0.0141321 -0.0128099 0.00261245 -0.00810613 -0.863631 -1.01412 -4.47321 5.70572 0.411978 0.460666 0.0141321 0.0128099 8.69707 8.92571e-18 0.281281 0.0106936 0.000448363 -0.0186758 0.429617 0.487381 -4.93321 5.14378 0.00261245 0.00810613 0.281281 -0.0106936 8.33644 -4.87465e-16 0.00444539 -0.00719708 -0.0200244 -0.0119968 -0.0106575 -0.00229537 -0.863631 1.01412 0.000448363 0.0186758 0.00444539 0.00719708 1.35511 1.21865e-20 +0.8 0.9 0 8.84062 -1.9751e-17 -0.000827583 -0.171097 -0.0135943 0.00925186 -6.20016 -4.50426 0.387211 -0.534182 0.0161998 0.000569859 -0.000827583 0.171097 8.21078 -8.48635e-18 0.00596143 0.00965969 0.368979 -0.506222 -5.96254 -4.3325 0.00103441 -0.0113738 -0.0135943 -0.00925186 0.00596143 -0.00965969 1.40459 -9.53555e-17 0.00476674 0.0152768 -0.0119858 0.00531066 -1.12586 -0.818031 -6.20016 4.50426 0.368979 0.506222 0.00476674 -0.0152768 8.83387 -4.45861e-18 -0.000443223 0.204842 -0.0127616 0.00958855 0.387211 0.534182 -5.96254 4.3325 -0.0119858 -0.00531066 -0.000443223 -0.204842 8.21263 0 0.00653332 0.0113508 0.0161998 -0.000569859 0.00103441 0.0113738 -1.12586 0.818031 -0.0127616 -0.00958855 0.00653332 -0.0113508 1.40472 1.13225e-20 +0.9 0 0 8.63521 -2.41556e-15 -0.122871 0.00128465 0.00020117 -0.00652897 -8.10315 -1.50161 0.118483 -0.331366 -0.00148083 0.00630761 -0.122871 -0.00128465 8.45396 -8.00031e-19 0.00332767 -0.00137487 0.117353 -0.327152 -7.92727 -1.87192 -0.00354308 0.000609248 0.00020117 0.00652897 0.00332767 0.00137487 1.52784 -1.931e-14 0.000458302 -0.00679145 -0.00234252 -0.00186515 -1.49409 -0.312729 -8.10315 1.50161 0.117353 0.327152 0.000458302 0.00679145 8.63636 -2.09302e-15 -0.122441 0.00329554 0.000928471 -0.00672164 0.118483 0.331366 -7.92727 1.87192 -0.00234252 0.00186515 -0.122441 -0.00329554 8.4535 3.87153e-16 0.002711 -0.0012859 -0.00148083 -0.00630761 -0.00354308 -0.000609248 -1.49409 0.312729 0.000928471 0.00672164 0.002711 0.0012859 1.52782 -1.92632e-14 +0.9 0.1 0 8.4226 -4.68245e-17 -0.24467 0.198822 0.00233339 -0.00462601 -7.49282 0.559742 0.105522 -0.338934 -0.00262589 0.00465572 -0.24467 -0.198822 8.64496 -2.85349e-16 -0.00562496 0.00789709 0.109068 -0.306801 -7.56694 -0.55721 0.00584888 -0.00788002 0.00233339 0.00462601 -0.00562496 -0.00789709 1.41838 1.02312e-22 -0.00304122 -0.00473952 0.00507493 0.0098337 -1.40539 5.93707e-05 -7.49282 -0.559742 0.109068 0.306801 -0.00304122 0.00473952 8.41043 -8.3243e-17 -0.242931 -0.164757 0.00312672 -0.00455022 0.105522 0.338934 -7.56694 0.55721 0.00507493 -0.0098337 -0.242931 0.164757 8.65089 -3.13133e-16 -0.00501922 0.00972168 -0.00262589 -0.00465572 0.00584888 0.00788002 -1.40539 -5.93707e-05 0.00312672 0.00455022 -0.00501922 -0.00972168 1.41843 8.44075e-22 +0.9 0.2 0 8.09144 -5.2226e-16 -0.31573 0.389382 0.00367548 -0.00190653 -5.75173 1.90254 0.10644 -0.340465 -0.0030857 0.00219056 -0.31573 -0.389382 9.00022 2.5265e-17 -0.00383942 0.000793578 0.108883 -0.331714 -6.50592 0.249828 0.0039313 -0.00159165 0.00367548 0.00190653 -0.00383942 -0.000793578 1.21406 -1.66886e-16 0.00139017 -0.000427542 0.00465585 -0.00069792 -1.13116 0.194695 -5.75173 -1.90254 0.108883 0.331714 0.00139017 0.000427542 8.08447 5.94363e-18 -0.319287 -0.388662 -0.00136629 -0.000284873 0.10644 0.340465 -6.50592 -0.249828 0.00465585 0.00069792 -0.319287 0.388662 9.02313 3.47714e-17 -0.00429329 -1.8495e-05 -0.0030857 -0.00219056 0.0039313 0.00159165 -1.13116 -0.194695 -0.00136629 0.000284873 -0.00429329 1.8495e-05 1.21409 -1.90524e-16 +0.9 0.3 0 7.75116 5.60959e-18 -0.267797 0.629675 0.000955398 -0.000674952 -3.53979 1.93936 0.114141 -0.356983 -0.00177008 0.00210462 -0.267797 -0.629675 9.33261 4.09137e-23 -0.00247367 0.000392657 0.0798972 -0.351025 -5.10422 0.236227 0.00240203 -0.000804321 0.000955398 0.000674952 -0.00247367 -0.000392657 1.02896 6.84255e-17 -0.00119074 0.00171703 0.00307589 0.000360181 -0.810308 0.197694 -3.53979 -1.93936 0.0798972 0.351025 -0.00119074 -0.00171703 7.73553 -1.88041e-16 -0.242357 -0.627842 0.00262453 0.00191396 0.114141 0.356983 -5.10422 -0.236227 0.00307589 -0.000360181 -0.242357 0.627842 9.34722 5.52925e-18 -0.00334366 0.00127015 -0.00177008 -0.00210462 0.00240203 0.000804321 -0.810308 -0.197694 0.00262453 -0.00191396 -0.00334366 -0.00127015 1.02893 4.76814e-17 +0.9 0.4 0 7.54545 7.43246e-19 -0.0853819 0.767475 -0.00238083 0.000300584 -1.72248 0.626628 0.103035 -0.344022 -0.000607613 -0.00258994 -0.0853819 -0.767475 9.51296 0 0.00283352 -0.00301067 0.107755 -0.346709 -3.9875 -0.581458 -0.00399417 0.000252231 -0.00238083 -0.000300584 0.00283352 0.00301067 0.903739 1.7052e-23 0.00143504 0.000619059 -0.00592151 0.000593913 -0.534696 0.00108374 -1.72248 -0.626628 0.107755 0.346709 0.00143504 -0.000619059 7.53968 -2.22393e-17 -0.0995725 -0.754582 -0.000837548 -0.00198664 0.103035 0.344022 -3.9875 0.581458 -0.00592151 -0.000593913 -0.0995725 0.754582 9.51432 -4.57332e-17 0.00145324 -0.000334919 -0.000607613 0.00258994 -0.00399417 -0.000252231 -0.534696 -0.00108374 -0.000837548 0.00198664 0.00145324 0.000334919 0.903376 -1.7052e-23 +0.9 0.5 0 7.54346 1.49273e-18 0.0930293 0.75307 0.000207774 -0.00163018 -1.03064 -1.53297 0.122658 -0.331737 0.000137983 -0.00159379 0.0930293 -0.75307 9.48455 1.82144e-16 0.00326667 0.00100781 0.122224 -0.335536 -3.50928 -1.85001 -0.000378623 0.00164118 0.000207774 0.00163018 0.00326667 -0.00100781 0.908819 1.59152e-22 -6.08428e-05 0.000832421 -0.00180855 -0.00110165 -0.436993 -0.31867 -1.03064 1.53297 0.122224 0.335536 -6.08428e-05 -0.000832421 7.5375 -4.68243e-17 0.0908257 -0.755824 0.00132284 -0.00116301 0.122658 0.331737 -3.50928 1.85001 -0.00180855 0.00110165 0.0908257 0.755824 9.47639 5.30994e-22 0.00380874 -0.000321069 0.000137983 0.00159379 -0.000378623 -0.00164118 -0.436993 0.31867 0.00132284 0.00116301 0.00380874 0.000321069 0.908214 4.5472e-23 +0.9 0.6 0 7.74624 -8.91896e-17 0.253957 0.634582 -0.00163634 0.000272777 -1.71399 -3.63155 0.124426 -0.347298 -4.13884e-05 0.00137893 0.253957 -0.634582 9.34903 -6.9132e-19 -0.000737509 -0.00161408 0.123431 -0.347446 -4.00051 -3.19523 -0.00053527 0.000511304 -0.00163634 -0.000272777 -0.000737509 0.00161408 1.02819 -8.52601e-23 -0.000559794 0.00276562 0.000190683 -0.000672507 -0.539043 -0.636227 -1.71399 3.63155 0.123431 0.347446 -0.000559794 -0.00276562 7.75549 -2.63867e-18 0.255049 -0.635521 -0.00175284 0.00116618 0.124426 0.347298 -4.00051 3.19523 0.000190683 0.000672507 0.255049 0.635521 9.35349 -1.48359e-18 0.000422734 -0.000234664 -4.13884e-05 -0.00137893 -0.00053527 -0.000511304 -0.539043 0.636227 -0.00175284 -0.00116618 0.000422734 0.000234664 1.02823 -2.2736e-23 +0.9 0.7 0 8.08049 7.58095e-16 0.302849 0.3837 -0.00164681 0.00155752 -3.52879 -4.91638 0.127999 -0.30931 0.00188875 1.72225e-05 0.302849 -0.3837 8.97939 -6.61344e-16 -0.00335262 -0.000748079 0.131277 -0.325277 -5.05722 -4.01464 0.00167685 0.00298568 -0.00164681 -0.00155752 -0.00335262 0.000748079 1.21926 -6.67552e-16 0.00672435 0.00118319 0.00204367 0.000365568 -0.804761 -0.82642 -3.52879 4.91638 0.131277 0.325277 0.00672435 -0.00118319 8.08679 1.04766e-15 0.294363 -0.396362 -0.00570952 -0.00398452 0.127999 0.30931 -5.05722 4.01464 0.00204367 -0.000365568 0.294363 0.396362 8.94341 7.42883e-19 -0.00170879 -0.00165079 0.00188875 -1.72225e-05 0.00167685 -0.00298568 -0.804761 0.82642 -0.00570952 0.00398452 -0.00170879 0.00165079 1.21956 -7.68975e-16 +0.9 0.8 0 8.39404 -3.50069e-16 0.243971 0.190089 -0.00196209 0.00604 -5.71223 -4.84512 0.105373 -0.332668 0.00521262 -0.0037432 0.243971 -0.190089 8.68063 1.52089e-15 -0.00140944 0.000314336 0.097494 -0.313711 -6.47936 -4.00887 0.00127962 0.000716031 -0.00196209 -0.00604 -0.00140944 -0.000314336 1.4062 1.60857e-21 -0.00213633 0.0074792 0.00142906 0.000716418 -1.12718 -0.818948 -5.71223 4.84512 0.097494 0.313711 -0.00213633 -0.0074792 8.39564 -9.62127e-18 0.245227 -0.169625 -0.00265852 0.00730987 0.105373 0.332668 -6.47936 4.00887 0.00142906 -0.000716418 0.245227 0.169625 8.68196 2.40203e-15 -0.00132996 -8.75959e-05 0.00521262 0.0037432 0.00127962 -0.000716031 -1.12718 0.818948 -0.00265852 -0.00730987 -0.00132996 8.75959e-05 1.40625 6.96291e-22 +0.9 0.9 0 8.56011 4.59958e-15 0.0899381 0.0382417 -0.00533607 -0.000698736 -7.36725 -3.51669 0.141211 -0.356051 0.00441742 0.0027977 0.0899381 -0.0382417 8.47751 4.65751e-15 0.000904034 -0.0031909 0.109214 -0.286746 -7.53789 -3.15428 -0.00219357 0.00253312 -0.00533607 0.000698736 0.000904034 0.0031909 1.52069 3.82593e-14 0.00522896 0.00134755 0.000548622 -0.00305376 -1.38605 -0.622257 -7.36725 3.51669 0.109214 0.286746 0.00522896 -0.00134755 8.55352 3.81289e-15 0.0918404 0.0385511 -0.00523628 -0.000982345 0.141211 0.356051 -7.53789 3.15428 0.000548622 0.00305376 0.0918404 -0.0385511 8.47926 4.19701e-15 0.000814461 -0.00307017 0.00441742 -0.0027977 -0.00219357 -0.00253312 -1.38605 0.622257 -0.00523628 0.000982345 0.000814461 0.00307017 1.52069 3.82403e-14 diff --git a/examples/USER/phonon/4-Graphene/README b/examples/USER/phonon/4-Graphene/README new file mode 100644 index 0000000000..1e16f0af69 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/README @@ -0,0 +1,35 @@ +This directory illustrates the usage of fix-phonon to calculate the dynamical +matrix as well as phonon dispersion curve for Graphene based on a Tersoff potentail. + +The files under this directory: + + 1) Graphene.bin.6000000 : last output binary file by fix-phonon + 2) Graphene.log : log file for fix-phonon + 3) SiC.tersoff : Tersoff potential file for SiC + 4) data.pos : LAMMPS input file + 5) pdisp.dat : phonon dispersion data from Graphene.bin.6000000 + 6) in.disp : input file to get disp.dat by phana + 7) in.graphene : LAMMPS input file + 8) log.lammps : LAMMPS log file + 9) map.in : LAMMPS input file for fix-phonon +10) pdisp.eps : figure of phonon dispersion curves +11) plot.disp : gnuplot script to generate pdisp.eps +12) pdisp.gnuplot : gnuplot script to generate pdisp.eps (auto generated) +13) README : this file + +To run this example, simply invoke: +-> lmp -in in.graphene -screen none + +Once done, one can use the auxiliary analysing code "phana" to obtain "pdisp.dat" +-> phana Graphene.bin.6000000 < in.disp + +And then use the gnuplot script file "plot.disp" to generate pdisp.eps: +-> gnuplot plot.pdisp + +The resultant ``pdisp.eps'' shows the measured phonon dispersion. + +NOTE: the binary file provided here might be unreadable on some computers because of + incompatibility between different architectures. + +Author: Ling-Ti Kong, konglt@sjtu.edu.cn +Nov 2015 diff --git a/examples/USER/phonon/4-Graphene/SiC.tersoff b/examples/USER/phonon/4-Graphene/SiC.tersoff new file mode 100644 index 0000000000..e42942b752 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/SiC.tersoff @@ -0,0 +1,39 @@ +# Si and C mixture, parameterized for Tersoff potential +# this file is from Rutuparna.Narulkar @ okstate.edu +# values are from Phys Rev B, 39, 5566-5568 (1989) +# and errata (PRB 41, 3248) + +# Tersoff parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, costheta0, n, +# beta, lambda2, B, R, D, lambda1, A + +C C C 3.0 1.0 0.0 38049 4.3484 -.57058 .72751 + 0.00000015724 2.2119 346.7 1.95 0.15 3.4879 1393.6 + +Si Si Si 3.0 1.0 0.0 100390 16.217 -.59825 .78734 + 0.0000011 1.73222 471.18 2.85 0.15 2.4799 1830.8 + +Si Si C 3.0 1.0 0.0 100390 16.217 -.59825 0.0 + 0.0 0.0 0.0 2.36 0.15 0.0 0.0 + +Si C C 3.0 1.0 0.0 100390 16.217 -.59825 .787340 + 0.0000011 1.97205 395.126 2.36 0.15 2.9839 1597.3111 + +C Si Si 3.0 1.0 0.0 38049 4.3484 -.57058 .72751 + 0.00000015724 1.97205 395.126 2.36 0.15 2.9839 1597.3111 + +C Si C 3.0 1.0 0.0 38049 4.3484 -.57058 0.0 + 0.0 0.0 0.0 1.95 0.15 0.0 0.0 + +C C Si 3.0 1.0 0.0 38049 4.3484 -.57058 0.0 + 0.0 0.0 0.0 2.36 0.15 0.0 0.0 + +Si C Si 3.0 1.0 0.0 100390 16.217 -.59825 0.0 + 0.0 0.0 0.0 2.85 0.15 0.0 0.0 diff --git a/examples/USER/phonon/4-Graphene/data.pos b/examples/USER/phonon/4-Graphene/data.pos new file mode 100644 index 0000000000..68c2692946 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/data.pos @@ -0,0 +1,211 @@ +# Graphene cell with dimension 10 x 10 x 1 and a = 2.522 + 200 atoms + 1 atom types + + 0. 25.22000000000000 xlo xhi + 0. 21.84116068344354 ylo yhi +-10. 10.00000000000000 zlo zhi + 12.61000000000000 0.00000000000000 0.00000000000000 xy xz yz + +Atoms + +1 1 0.00000000000000 0.00000000000000 0.00000000000000 +2 1 1.26100000000000 0.72803868944812 0.00000000000000 +3 1 2.52200000000000 0.00000000000000 0.00000000000000 +4 1 3.78300000000000 0.72803868944812 0.00000000000000 +5 1 5.04400000000000 0.00000000000000 0.00000000000000 +6 1 6.30500000000000 0.72803868944812 0.00000000000000 +7 1 7.56600000000000 0.00000000000000 0.00000000000000 +8 1 8.82700000000000 0.72803868944812 0.00000000000000 +9 1 10.08800000000000 0.00000000000000 0.00000000000000 +10 1 11.34900000000000 0.72803868944812 0.00000000000000 +11 1 12.61000000000000 0.00000000000000 0.00000000000000 +12 1 13.87100000000000 0.72803868944812 0.00000000000000 +13 1 15.13200000000000 0.00000000000000 0.00000000000000 +14 1 16.39300000000000 0.72803868944812 0.00000000000000 +15 1 17.65400000000000 0.00000000000000 0.00000000000000 +16 1 18.91500000000000 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b/examples/USER/phonon/4-Graphene/in.disp new file mode 100644 index 0000000000..32f8ad2ac7 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/in.disp @@ -0,0 +1,16 @@ +100 +1 +2 +1 +pdisp.dat +0 0 0 ! Gamma +0.5 0.5 0 ! M +21 +0.5 0.5 0 ! M +0.3333333333 0.6666666666666 0. ! K +11 +0.3333333333 0.6666666666666 0. ! K +0. 0 0 ! Gamma +21 +q +0 diff --git a/examples/USER/phonon/4-Graphene/in.graphene b/examples/USER/phonon/4-Graphene/in.graphene new file mode 100644 index 0000000000..485731aed1 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/in.graphene @@ -0,0 +1,45 @@ +# 3D copper block simulation +boundary p p p +units metal +atom_style atomic + +# geometry +read_data data.pos + +mass * 12.0107 + +# EAM potential +pair_style tersoff +pair_coeff * * SiC.tersoff C +neighbor 2. nsq +neigh_modify every 1 delay 0 check yes + +#Langevin random seed +variable dt equal 2e-3 +variable r equal 57085 +variable T equal 300 +variable dT equal "v_dt * 100" + +timestep ${dt} + +# initialize +velocity all create $T 28459 rot yes dist gaussian mom yes +reset_timestep 0 + +# fixes +fix 1 all langevin $T $T ${dT} 73504 zero yes +fix 2 all nve +fix 3 all phonon 10 50000 1000000 map.in Graphene nasr 50 + +# output +# 1 2 3 4 5 6 7 +thermo_style custom step temp pe ke press pxx pyy +thermo 100 + +restart 1000000 restart.one restart.two + +dump 1 all xyz 50000 dump.graphene.xyz + +# execution +run 6000000 +write_restart Restart.final diff --git a/examples/USER/phonon/4-Graphene/map.in b/examples/USER/phonon/4-Graphene/map.in new file mode 100644 index 0000000000..c5d7e0d39f --- /dev/null +++ b/examples/USER/phonon/4-Graphene/map.in @@ -0,0 +1,202 @@ +10 10 1 2 +Map file for 10x10x1 Graphene cell. +0 0 0 0 1 +0 0 0 1 2 +1 0 0 0 3 +1 0 0 1 4 +2 0 0 0 5 +2 0 0 1 6 +3 0 0 0 7 +3 0 0 1 8 +4 0 0 0 9 +4 0 0 1 10 +5 0 0 0 11 +5 0 0 1 12 +6 0 0 0 13 +6 0 0 1 14 +7 0 0 0 15 +7 0 0 1 16 +8 0 0 0 17 +8 0 0 1 18 +9 0 0 0 19 +9 0 0 1 20 +0 1 0 0 21 +0 1 0 1 22 +1 1 0 0 23 +1 1 0 1 24 +2 1 0 0 25 +2 1 0 1 26 +3 1 0 0 27 +3 1 0 1 28 +4 1 0 0 29 +4 1 0 1 30 +5 1 0 0 31 +5 1 0 1 32 +6 1 0 0 33 +6 1 0 1 34 +7 1 0 0 35 +7 1 0 1 36 +8 1 0 0 37 +8 1 0 1 38 +9 1 0 0 39 +9 1 0 1 40 +0 2 0 0 41 +0 2 0 1 42 +1 2 0 0 43 +1 2 0 1 44 +2 2 0 0 45 +2 2 0 1 46 +3 2 0 0 47 +3 2 0 1 48 +4 2 0 0 49 +4 2 0 1 50 +5 2 0 0 51 +5 2 0 1 52 +6 2 0 0 53 +6 2 0 1 54 +7 2 0 0 55 +7 2 0 1 56 +8 2 0 0 57 +8 2 0 1 58 +9 2 0 0 59 +9 2 0 1 60 +0 3 0 0 61 +0 3 0 1 62 +1 3 0 0 63 +1 3 0 1 64 +2 3 0 0 65 +2 3 0 1 66 +3 3 0 0 67 +3 3 0 1 68 +4 3 0 0 69 +4 3 0 1 70 +5 3 0 0 71 +5 3 0 1 72 +6 3 0 0 73 +6 3 0 1 74 +7 3 0 0 75 +7 3 0 1 76 +8 3 0 0 77 +8 3 0 1 78 +9 3 0 0 79 +9 3 0 1 80 +0 4 0 0 81 +0 4 0 1 82 +1 4 0 0 83 +1 4 0 1 84 +2 4 0 0 85 +2 4 0 1 86 +3 4 0 0 87 +3 4 0 1 88 +4 4 0 0 89 +4 4 0 1 90 +5 4 0 0 91 +5 4 0 1 92 +6 4 0 0 93 +6 4 0 1 94 +7 4 0 0 95 +7 4 0 1 96 +8 4 0 0 97 +8 4 0 1 98 +9 4 0 0 99 +9 4 0 1 100 +0 5 0 0 101 +0 5 0 1 102 +1 5 0 0 103 +1 5 0 1 104 +2 5 0 0 105 +2 5 0 1 106 +3 5 0 0 107 +3 5 0 1 108 +4 5 0 0 109 +4 5 0 1 110 +5 5 0 0 111 +5 5 0 1 112 +6 5 0 0 113 +6 5 0 1 114 +7 5 0 0 115 +7 5 0 1 116 +8 5 0 0 117 +8 5 0 1 118 +9 5 0 0 119 +9 5 0 1 120 +0 6 0 0 121 +0 6 0 1 122 +1 6 0 0 123 +1 6 0 1 124 +2 6 0 0 125 +2 6 0 1 126 +3 6 0 0 127 +3 6 0 1 128 +4 6 0 0 129 +4 6 0 1 130 +5 6 0 0 131 +5 6 0 1 132 +6 6 0 0 133 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0000000000..007dc2ab32 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/pdisp.dat @@ -0,0 +1,55 @@ +# q qr freq +# 2pi/L 2pi/L THz +0 0 0 0 -1.11621e-06 -6.8296e-07 -3.04927e-07 27.9436 64.7741 65.1206 +0.025 0.025 0 0.0353553 0.388597 2.74825 2.98268 27.8692 64.6792 64.9653 +0.05 0.05 0 0.0707107 0.536808 4.76732 5.62175 27.7018 64.4446 64.6241 +0.075 0.075 0 0.106066 0.497785 6.30176 8.00779 27.4987 64.053 64.3404 +0.1 0.1 0 0.141421 0.578135 7.93153 10.2331 27.2573 63.6084 64.1325 +0.125 0.125 0 0.176777 1.01429 10.0347 12.4851 26.9297 63.1204 63.9205 +0.15 0.15 0 0.212132 1.46628 12.1967 14.762 26.5308 62.5549 63.6414 +0.175 0.175 0 0.247487 1.89283 14.2179 17.0341 26.0965 61.9179 63.2545 +0.2 0.2 0 0.282843 2.37335 16.19 19.2947 25.6258 61.1479 62.8462 +0.225 0.225 0 0.318198 3.00088 18.3466 21.6405 25.0668 60.1167 62.4943 +0.25 0.25 0 0.353553 3.68168 20.5797 23.9359 24.4303 58.8946 62.1168 +0.275 0.275 0 0.388909 4.34887 22.7191 23.7683 26.043 57.6568 61.6313 +0.3 0.3 0 0.424264 5.01898 23.1093 24.741 27.9598 56.4713 61.0758 +0.325 0.325 0 0.459619 5.77428 22.4086 26.8129 29.837 55.2402 60.5022 +0.35 0.35 0 0.494975 6.55997 21.6559 28.9129 31.5944 53.9114 59.9288 +0.375 0.375 0 0.53033 7.2877 20.9156 30.8954 33.0663 52.5447 59.3842 +0.4 0.4 0 0.565685 7.93551 20.2486 32.7308 34.2573 51.1858 58.8957 +0.425 0.425 0 0.601041 8.55666 19.6383 34.5666 35.3128 49.7453 58.4539 +0.45 0.45 0 0.636396 9.07644 19.1094 36.1167 36.2802 48.2636 58.1523 +0.475 0.475 0 0.671751 9.38449 18.7556 36.5404 37.4767 47.0746 58.0596 +0.5 0.5 0 0.707107 9.46753 18.6375 36.6283 37.8862 46.6183 58.0754 +0.5 0.5 0 0.707107 9.46753 18.6375 36.6283 37.8862 46.6183 58.0754 +0.483333 0.516667 0 0.730677 9.53225 18.5968 36.6996 37.9824 46.6257 57.98 +0.466667 0.533333 0 0.754247 9.71247 18.4705 36.8819 38.2383 46.6341 57.7304 +0.45 0.55 0 0.777817 9.98987 18.2524 37.1359 38.6055 46.6148 57.3817 +0.433333 0.566667 0 0.801388 10.3508 17.9397 37.4456 39.043 46.5384 56.9779 +0.416667 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30.5242 33.4618 52.978 58.8792 +0.2 0.4 0 1.24095 6.52739 21.695 28.3658 31.5251 54.3516 59.6969 +0.183333 0.366667 0 1.27822 5.63994 22.5594 26.1483 29.4583 55.7508 60.5427 +0.166667 0.333333 0 1.31549 4.75015 23.4054 23.7183 27.133 57.2113 61.3462 +0.15 0.3 0 1.35275 3.91843 21.2961 24.177 24.7519 58.5744 61.9546 +0.133333 0.266667 0 1.39002 3.18012 18.9485 22.2648 24.8885 59.8194 62.4661 +0.116667 0.233333 0 1.42729 2.44849 16.4548 19.4978 25.5705 60.9634 63.041 +0.1 0.2 0 1.46456 1.77934 14.0073 16.7422 26.1568 61.8987 63.5506 +0.0833333 0.166667 0 1.50183 1.31432 11.7471 14.1904 26.6411 62.6334 63.8698 +0.0666667 0.133333 0 1.53909 0.923438 9.42022 11.6112 27.0576 63.2842 64.1289 +0.05 0.1 0 1.57636 0.560453 7.13496 9.0116 27.3836 63.8752 64.3801 +0.0333333 0.0666667 0 1.61363 0.492018 5.10548 6.38829 27.6403 64.424 64.5847 +0.0166667 0.0333333 0 1.6509 0.384285 2.83964 3.4371 27.8508 64.712 64.9157 +4.85723e-17 9.71445e-17 0 1.68817 -1.11621e-06 -6.8296e-07 -3.04927e-07 27.9436 64.7741 65.1206 diff --git a/examples/USER/phonon/4-Graphene/pdisp.eps b/examples/USER/phonon/4-Graphene/pdisp.eps new file mode 100644 index 0000000000..a285a37c14 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/pdisp.eps @@ -0,0 +1,1350 @@ +%!PS-Adobe-2.0 +%%Title: pdisp.eps +%%Creator: gnuplot 4.6 patchlevel 4 +%%CreationDate: Wed Nov 25 20:52:30 2015 +%%DocumentFonts: (atend) +%%BoundingBox: 50 50 554 770 +%%Orientation: Landscape +%%Pages: (atend) +%%EndComments +%%BeginProlog +/gnudict 256 dict def +gnudict begin +% +% The following true/false flags may be edited by hand if desired. +% The unit line width and grayscale image gamma correction may also be changed. +% +/Color true def +/Blacktext false def +/Solid false def +/Dashlength 1 def +/Landscape true def +/Level1 false def +/Rounded false def +/ClipToBoundingBox false def +/SuppressPDFMark false def +/TransparentPatterns false def +/gnulinewidth 5.000 def +/userlinewidth gnulinewidth def +/Gamma 1.0 def +/BackgroundColor {-1.000 -1.000 -1.000} def +% +/vshift -66 def +/dl1 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul sub dup 0 le { pop 0.01 } if } if +} def +/dl2 { + 10.0 Dashlength mul mul + Rounded { currentlinewidth 0.75 mul add } if +} def +/hpt_ 31.5 def +/vpt_ 31.5 def +/hpt hpt_ def +/vpt vpt_ def +/doclip { + ClipToBoundingBox { + newpath 50 50 moveto 554 50 lineto 554 770 lineto 50 770 lineto closepath + clip + } if +} def +% +% Gnuplot Prolog Version 4.6 (September 2012) +% +%/SuppressPDFMark true def +% +/M {moveto} bind def +/L {lineto} bind def +/R {rmoveto} bind def +/V {rlineto} bind def +/N {newpath moveto} bind def +/Z {closepath} bind def +/C {setrgbcolor} bind def +/f {rlineto fill} bind def +/g {setgray} bind def +/Gshow {show} def % May be redefined later in the file to support UTF-8 +/vpt2 vpt 2 mul def +/hpt2 hpt 2 mul def +/Lshow {currentpoint stroke M 0 vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Rshow {currentpoint stroke M dup stringwidth pop neg vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/Cshow {currentpoint stroke M dup stringwidth pop -2 div vshift R + Blacktext {gsave 0 setgray show grestore} {show} ifelse} def +/UP {dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def + /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def} def +/DL {Color {setrgbcolor Solid {pop []} if 0 setdash} + {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse} def +/BL {stroke userlinewidth 2 mul setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +/AL {stroke userlinewidth 2 div setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +/UL {dup gnulinewidth mul /userlinewidth exch def + dup 1 lt {pop 1} if 10 mul /udl exch def} def +/PL {stroke userlinewidth setlinewidth + Rounded {1 setlinejoin 1 setlinecap} if} def +3.8 setmiterlimit +% Default Line colors +/LCw {1 1 1} def +/LCb {0 0 0} def +/LCa {0 0 0} def +/LC0 {1 0 0} def +/LC1 {0 1 0} def +/LC2 {0 0 1} def +/LC3 {1 0 1} def +/LC4 {0 1 1} def +/LC5 {1 1 0} def +/LC6 {0 0 0} def +/LC7 {1 0.3 0} def +/LC8 {0.5 0.5 0.5} def +% Default Line Types +/LTw {PL [] 1 setgray} def +/LTb {BL [] LCb DL} def +/LTa {AL [1 udl mul 2 udl mul] 0 setdash LCa setrgbcolor} def +/LT0 {PL [] LC0 DL} def +/LT1 {PL [4 dl1 2 dl2] LC1 DL} def +/LT2 {PL [2 dl1 3 dl2] LC2 DL} def +/LT3 {PL [1 dl1 1.5 dl2] LC3 DL} def +/LT4 {PL [6 dl1 2 dl2 1 dl1 2 dl2] LC4 DL} def +/LT5 {PL [3 dl1 3 dl2 1 dl1 3 dl2] LC5 DL} def +/LT6 {PL [2 dl1 2 dl2 2 dl1 6 dl2] LC6 DL} def +/LT7 {PL [1 dl1 2 dl2 6 dl1 2 dl2 1 dl1 2 dl2] LC7 DL} def +/LT8 {PL [2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 4 dl2] LC8 DL} def +/Pnt {stroke [] 0 setdash gsave 1 setlinecap M 0 0 V stroke grestore} def +/Dia {stroke [] 0 setdash 2 copy vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath stroke + Pnt} def +/Pls {stroke [] 0 setdash vpt sub M 0 vpt2 V + currentpoint stroke M + hpt neg vpt neg R hpt2 0 V stroke + } def +/Box {stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath stroke + Pnt} def +/Crs {stroke [] 0 setdash exch hpt sub exch vpt add M + hpt2 vpt2 neg V currentpoint stroke M + hpt2 neg 0 R hpt2 vpt2 V stroke} def +/TriU {stroke [] 0 setdash 2 copy vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath stroke + Pnt} def +/Star {2 copy Pls Crs} def +/BoxF {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath fill} def +/TriUF {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath fill} def +/TriD {stroke [] 0 setdash 2 copy vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath stroke + Pnt} def +/TriDF {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath fill} def +/DiaF {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath fill} def +/Pent {stroke [] 0 setdash 2 copy gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath stroke grestore Pnt} def +/PentF {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath fill grestore} def +/Circle {stroke [] 0 setdash 2 copy + hpt 0 360 arc stroke Pnt} def +/CircleF {stroke [] 0 setdash hpt 0 360 arc fill} def +/C0 {BL [] 0 setdash 2 copy moveto vpt 90 450 arc} bind def +/C1 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc closepath fill + vpt 0 360 arc closepath} bind def +/C2 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C3 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C4 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 180 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C5 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc + 2 copy moveto + 2 copy vpt 180 270 arc closepath fill + vpt 0 360 arc} bind def +/C6 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C7 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 270 arc closepath fill + vpt 0 360 arc closepath} bind def +/C8 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 270 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C9 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 270 450 arc closepath fill + vpt 0 360 arc closepath} bind def +/C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill + 2 copy moveto + 2 copy vpt 90 180 arc closepath fill + vpt 0 360 arc closepath} bind def +/C11 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 180 arc closepath fill + 2 copy moveto + 2 copy vpt 270 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C12 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C13 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 0 90 arc closepath fill + 2 copy moveto + 2 copy vpt 180 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/C14 {BL [] 0 setdash 2 copy moveto + 2 copy vpt 90 360 arc closepath fill + vpt 0 360 arc} bind def +/C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill + vpt 0 360 arc closepath} bind def +/Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto + neg 0 rlineto closepath} bind def +/Square {dup Rec} bind def +/Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def +/S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def +/S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def +/S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def +/S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill + exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def +/S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def +/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def +/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill + Bsquare} bind def +/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill + Bsquare} bind def +/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def +/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy vpt Square fill Bsquare} bind def +/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill + 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def +/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def +/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def +/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def +/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def +/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def +/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def +/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def +/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def +/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def +/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def +/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def +/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def +/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def +/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def +/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def +/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def +/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def +/DiaE {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V closepath stroke} def +/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V closepath stroke} def +/TriUE {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V closepath stroke} def +/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V closepath stroke} def +/PentE {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + closepath stroke grestore} def +/CircE {stroke [] 0 setdash + hpt 0 360 arc stroke} def +/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def +/DiaW {stroke [] 0 setdash vpt add M + hpt neg vpt neg V hpt vpt neg V + hpt vpt V hpt neg vpt V Opaque stroke} def +/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M + 0 vpt2 neg V hpt2 0 V 0 vpt2 V + hpt2 neg 0 V Opaque stroke} def +/TriUW {stroke [] 0 setdash vpt 1.12 mul add M + hpt neg vpt -1.62 mul V + hpt 2 mul 0 V + hpt neg vpt 1.62 mul V Opaque stroke} def +/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M + hpt neg vpt 1.62 mul V + hpt 2 mul 0 V + hpt neg vpt -1.62 mul V Opaque stroke} def +/PentW {stroke [] 0 setdash gsave + translate 0 hpt M 4 {72 rotate 0 hpt L} repeat + Opaque stroke grestore} def +/CircW {stroke [] 0 setdash + hpt 0 360 arc Opaque stroke} def +/BoxFill {gsave Rec 1 setgray fill grestore} def +/Density { + /Fillden exch def + currentrgbcolor + /ColB exch def /ColG exch def /ColR exch def + /ColR ColR Fillden mul Fillden sub 1 add def + /ColG ColG Fillden mul Fillden sub 1 add def + /ColB ColB Fillden mul Fillden sub 1 add def + ColR ColG ColB setrgbcolor} def +/BoxColFill {gsave Rec PolyFill} def +/PolyFill {gsave Density fill grestore grestore} def +/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def +% +% PostScript Level 1 Pattern Fill routine for rectangles +% Usage: x y w h s a XX PatternFill +% x,y = lower left corner of box to be filled +% w,h = width and height of box +% a = angle in degrees between lines and x-axis +% XX = 0/1 for no/yes cross-hatch +% +/PatternFill {gsave /PFa [ 9 2 roll ] def + PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate + PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec + TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse + clip + currentlinewidth 0.5 mul setlinewidth + /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def + 0 0 M PFa 5 get rotate PFs -2 div dup translate + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 M 0 PFs V} for + 0 PFa 6 get ne { + 0 1 PFs PFa 4 get div 1 add floor cvi + {PFa 4 get mul 0 2 1 roll M PFs 0 V} for + } if + stroke grestore} def +% +/languagelevel where + {pop languagelevel} {1} ifelse + 2 lt + {/InterpretLevel1 true def} + {/InterpretLevel1 Level1 def} + ifelse +% +% PostScript level 2 pattern fill definitions +% +/Level2PatternFill { +/Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} + bind def +/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} +>> matrix makepattern +/Pat1 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke + 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} +>> matrix makepattern +/Pat2 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L + 8 8 L 8 0 L 0 0 L fill} +>> matrix makepattern +/Pat3 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L + 0 12 M 12 0 L stroke} +>> matrix makepattern +/Pat4 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L + 0 -4 M 12 8 L stroke} +>> matrix makepattern +/Pat5 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L + 0 12 M 8 -4 L 4 12 M 10 0 L stroke} +>> matrix makepattern +/Pat6 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L + 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} +>> matrix makepattern +/Pat7 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L + 12 0 M -4 8 L 12 4 M 0 10 L stroke} +>> matrix makepattern +/Pat8 exch def +<< Tile8x8 + /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L + -4 0 M 12 8 L -4 4 M 8 10 L stroke} +>> matrix makepattern +/Pat9 exch def +/Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def +/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def +/Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def +/Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def +/Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def +/Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def +/Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def +} def +% +% +%End of PostScript Level 2 code +% +/PatternBgnd { + TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse +} def +% +% Substitute for Level 2 pattern fill codes with +% grayscale if Level 2 support is not selected. +% +/Level1PatternFill { +/Pattern1 {0.250 Density} bind def +/Pattern2 {0.500 Density} bind def +/Pattern3 {0.750 Density} bind def +/Pattern4 {0.125 Density} bind def +/Pattern5 {0.375 Density} bind def +/Pattern6 {0.625 Density} bind def +/Pattern7 {0.875 Density} bind def +} def +% +% Now test for support of Level 2 code +% +Level1 {Level1PatternFill} {Level2PatternFill} ifelse +% +/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont +dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall +currentdict end definefont pop +/MFshow { + { dup 5 get 3 ge + { 5 get 3 eq {gsave} {grestore} ifelse } + {dup dup 0 get findfont exch 1 get scalefont setfont + [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6 + get exch 4 get {Gshow} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq + {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5 + get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div + dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get + show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop + pop aload pop M} ifelse }ifelse }ifelse } + ifelse } + forall} def +/Gswidth {dup type /stringtype eq {stringwidth} {pop (n) stringwidth} ifelse} def +/MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse } + {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont + 6 get Gswidth pop add} {pop} ifelse} ifelse} forall} def +/MLshow { currentpoint stroke M + 0 exch R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/MRshow { currentpoint stroke M + exch dup MFwidth neg 3 -1 roll R + Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def +/MCshow { currentpoint stroke M + exch dup 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+% End plot #6 +1.000 UL +LTb +LCb setrgbcolor +860 4799 N +860 640 L +5979 0 V +0 4159 V +-5979 0 V +Z stroke +1.000 UP +1.000 UL +LTb +LCb setrgbcolor +stroke +grestore +end +showpage +%%Trailer +%%DocumentFonts: Symbol Helvetica +%%Pages: 1 diff --git a/examples/USER/phonon/4-Graphene/pdisp.gnuplot b/examples/USER/phonon/4-Graphene/pdisp.gnuplot new file mode 100644 index 0000000000..cdb6076297 --- /dev/null +++ b/examples/USER/phonon/4-Graphene/pdisp.gnuplot @@ -0,0 +1,21 @@ +set term post enha colo 20 +set out "pdisp.eps" + +set xlabel "q" +set ylabel "frequency (THz)" + +set xrange [0:1.68817] +set yrange [0:*] + +set grid xtics +# {/Symbol G} will give you letter gamma in the label +set xtics ("" 0, "" 0.707107, "" 0.942809, "" 1.68817) + +unset key + +plot "pdisp.dat" u 4:5 w l lt 1,\ +"" u 4:6 w l lt 1,\ +"" u 4:7 w l lt 1,\ +"" u 4:8 w l lt 1,\ +"" u 4:9 w l lt 1,\ +"" u 4:10 w l lt 1 \ No newline at end of file diff --git a/examples/USER/phonon/4-Graphene/plot.disp b/examples/USER/phonon/4-Graphene/plot.disp new file mode 100644 index 0000000000..0745da8bcc --- /dev/null +++ b/examples/USER/phonon/4-Graphene/plot.disp @@ -0,0 +1,17 @@ +set term post enha colo 20 +set out 'pdisp.eps' + +set xlabel 'q' +set ylabel '{/Symbol n} (THz)' +set xtics ("{/Symbol G}" 0, "M" 0.707107, "K" 0.942809, "{/Symbol G}" 1.68817) +set xr [0:1.68817] +set yr [0:70] +set key at 3.0,8.2 +set grid xtics lt 9 + +plot './pdisp.dat' u 4:5 w lp lt 1 pt 7 ps 0.8 t '',\ + '' u 4:6 w lp lt 1 pt 7 ps 0.8 t '',\ + '' u 4:7 w lp lt 1 pt 7 ps 0.8 t '',\ + '' u 4:8 w lp lt 1 pt 7 ps 0.8 t '',\ + '' u 4:9 w lp lt 1 pt 7 ps 0.8 t '',\ + '' u 4:10 w lp lt 1 pt 7 ps 0.8 t ''