diff --git a/examples/USER/phonon/1-1D-mono/README b/examples/USER/phonon/1-1D-mono/README new file mode 100644 index 0000000000..6cb6907dd4 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/README @@ -0,0 +1,39 @@ +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 (old) +11) 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 +Feb 2013 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..853faa23ed --- /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 1.97554 +-0.4375 0 0 0.0625 1.97212 +-0.375 0 0 0.125 1.84981 +-0.3125 0 0 0.1875 1.65381 +-0.25 0 0 0.25 1.3994 +-0.1875 0 0 0.3125 1.11801 +-0.125 0 0 0.375 0.771864 +-0.0625 0 0 0.4375 0.40626 +0 0 0 0.5 0 +0.0625 0 0 0.5625 0.40626 +0.125 0 0 0.625 0.771864 +0.1875 0 0 0.6875 1.11801 +0.25 0 0 0.75 1.3994 +0.3125 0 0 0.8125 1.65381 +0.375 0 0 0.875 1.84981 +0.4375 0 0 0.9375 1.97212 +0.5 0 0 1 1.97554 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..5309835172 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/in.disp @@ -0,0 +1,9 @@ +1 +1 +2 +disp.dat +-0.5 0 0 + 0.5 0 0 + 17 +q +0 diff --git a/examples/USER/phonon/1-1D-mono/log.lammps.example b/examples/USER/phonon/1-1D-mono/log.lammps.example new file mode 100644 index 0000000000..5c9f1aeac8 --- /dev/null +++ b/examples/USER/phonon/1-1D-mono/log.lammps.example @@ -0,0 +1,146 @@ +LAMMPS (21 Feb 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:594) +Memory usage per processor = 1.91113 Mbytes +Step Temp PotEng TotEng + 0 0.005 0 0.0021875 + 100 0.002868961 0.00049005558 0.001745226 + 200 0.0033995889 0.00054780054 0.0020351207 + 300 0.0054818055 0.0010469399 0.0034452298 + 400 0.0026493115 0.001228133 0.0023872068 + 500 0.0042074098 0.00093834909 0.0027790909 + 600 0.0057427721 0.00064844108 0.0031609039 + 700 0.004921032 0.0017780884 0.0039310399 + 800 0.0068003961 0.0021362756 0.0051114488 + 900 0.0031879644 0.0029121839 0.0043069184 +... + 1995500 0.0052867972 0.0024314544 0.0047444281 + 1995600 0.0061667626 0.00217977 0.0048777286 + 1995700 0.0089339997 0.0016799003 0.0055885252 + 1995800 0.0062354811 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+ 1997900 0.0084259507 0.0034265784 0.0071129319 + 1998000 0.0035188519 0.0041636188 0.0057031165 + 1998100 0.00519759 0.0029875339 0.0052614795 + 1998200 0.0064780065 0.001261189 0.0040953169 + 1998300 0.0043427288 0.00068946033 0.0025894042 + 1998400 0.0043436101 0.00076392623 0.0026642556 + 1998500 0.0048600959 0.00046276456 0.0025890565 + 1998600 0.00400599 0.00083665093 0.0025892715 + 1998700 0.0047726401 0.0012718685 0.0033598985 + 1998800 0.0033232022 0.00096850115 0.0024224021 + 1998900 0.0040710536 0.0011903803 0.0029714662 + 1999000 0.0064288131 0.0011170182 0.0039296239 + 1999100 0.0032828285 0.0019236157 0.0033598532 + 1999200 0.0061845092 0.0016389768 0.0043446995 + 1999300 0.0056427996 0.0015509544 0.0040196792 + 1999400 0.0044191877 0.0013193707 0.0032527653 + 1999500 0.0050278316 0.001714613 0.0039142893 + 1999600 0.0088282478 0.0012904919 0.0051528503 + 1999700 0.0027763532 0.0012671682 0.0024818228 + 1999800 0.0031875782 0.0014186408 0.0028132062 + 1999900 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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 + 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 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+2728 2500 CircleF +3102 1924 CircleF +3476 1316 CircleF +3850 640 CircleF +4223 1316 CircleF +4597 1924 CircleF +4971 2500 CircleF +5344 2968 CircleF +5718 3391 CircleF +6092 3717 CircleF +6465 3921 CircleF +6839 3927 CircleF +2091 4436 CircleF +% End plot #2 +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/1-1D-mono/phonon.bin.2000000 b/examples/USER/phonon/1-1D-mono/phonon.bin.2000000 new file mode 100644 index 0000000000..74e12713a8 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..b591572f2a --- /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 : 0.00497657 +# 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 0.167273 0 +0.125 0 0 0.607758 0 +0.1875 0 0 1.27824 0 +0.25 0 0 2.00811 0 +0.3125 0 0 2.67802 0 +0.375 0 0 3.48112 0 +0.4375 0 0 3.7829 0 +0.5 0 0 4.014 0 +0.5625 0 0 3.7829 0 +0.625 0 0 3.48112 0 +0.6875 0 0 2.67802 0 +0.75 0 0 2.00811 0 +0.8125 0 0 1.27824 0 +0.875 0 0 0.607758 0 +0.9375 0 0 0.167273 0 +############################################################ +# Current time step : 1500000 +# Total number of measurements : 100000 +# Average temperature of the measurement : 0.00498233 +# 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 0.171588 0 +0.125 0 0 0.587006 0 +0.1875 0 0 1.24373 0 +0.25 0 0 1.9907 0 +0.3125 0 0 2.71759 0 +0.375 0 0 3.39634 0 +0.4375 0 0 3.89609 0 +0.5 0 0 3.83695 0 +0.5625 0 0 3.89609 0 +0.625 0 0 3.39634 0 +0.6875 0 0 2.71759 0 +0.75 0 0 1.9907 0 +0.8125 0 0 1.24373 0 +0.875 0 0 0.587006 0 +0.9375 0 0 0.171588 0 +############################################################ +# Current time step : 2000000 +# Total number of measurements : 150000 +# Average temperature of the measurement : 0.00499855 +# 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 0.165047 0 +0.125 0 0 0.595774 0 +0.1875 0 0 1.24996 0 +0.25 0 0 1.95831 0 +0.3125 0 0 2.73508 0 +0.375 0 0 3.42181 0 +0.4375 0 0 3.88925 0 +0.5 0 0 3.90276 0 +0.5625 0 0 3.88925 0 +0.625 0 0 3.42181 0 +0.6875 0 0 2.73508 0 +0.75 0 0 1.95831 0 +0.8125 0 0 1.24996 0 +0.875 0 0 0.595774 0 +0.9375 0 0 0.165047 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..2cb4b0dbbc --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/README @@ -0,0 +1,37 @@ +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 +11) 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 +Feb 2013 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 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b/examples/USER/phonon/2-1D-diatomic/in.Ana @@ -0,0 +1,46 @@ +# 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 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 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..3becaf3932 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/in.disp @@ -0,0 +1,9 @@ +10 +1 +2 +disp.dat +-0.5 0 0 + 0.5 0 0 +33 +q +0 diff --git a/examples/USER/phonon/2-1D-diatomic/log.lammps.example b/examples/USER/phonon/2-1D-diatomic/log.lammps.example new file mode 100644 index 0000000000..163b89309c --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/log.lammps.example @@ -0,0 +1,113 @@ +LAMMPS (21 Feb 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 0.0014376622 0.0037756964 + 500 0.0047025425 0.0016352541 0.0039130482 + 600 0.0054651713 0.0016709504 0.0043181428 + 700 0.0053552729 0.0018353947 0.0044293551 + 800 0.005954909 0.0019755263 0.0048599354 + 900 0.0042057592 0.0023020508 0.0043392155 + 1000 0.0057669621 0.0025897902 0.0053831625 +... + 1998400 0.0063659105 0.0026460546 0.0057295425 + 1998500 0.0043373725 0.0027045125 0.0048054273 + 1998600 0.0048756101 0.0024999167 0.0048615404 + 1998700 0.0046508855 0.0023965866 0.0046493593 + 1998800 0.0062661518 0.0022217336 0.0052569009 + 1998900 0.0061555738 0.0023546222 0.0053362283 + 1999000 0.0043069574 0.0024786217 0.0045648042 + 1999100 0.0055141568 0.0028549884 0.0055259081 + 1999200 0.0034372635 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 32.3665 on 1 procs for 2000000 steps with 64 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 6.21905 (19.2145) +Neigh time (%) = 3.25312 (10.0509) +Comm time (%) = 3.04437 (9.40594) +Outpt time (%) = 0.0748212 (0.231169) +Other time (%) = 19.7751 (61.0975) + +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 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 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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/pdos.dat b/examples/USER/phonon/2-1D-diatomic/pdos.dat new file mode 100644 index 0000000000..24f3d245f1 --- /dev/null +++ b/examples/USER/phonon/2-1D-diatomic/pdos.dat @@ -0,0 +1,203 @@ +# frequency DOS +#sqrt(epsilon/(m.sigma^2)! number +0 0.154847 +0.01 0.247755 +0.02 0.247755 +0.03 0.309693 +0.04 0.309693 +0.05 0.309693 +0.06 0.309693 +0.07 0.371632 +0.08 0.371632 +0.09 0.433571 +0.1 0.495509 +0.11 0.557448 +0.12 0.495509 +0.13 0.495509 +0.14 0.495509 +0.15 0.495509 +0.16 0.433571 +0.17 0.433571 +0.18 0.433571 +0.19 0.433571 +0.2 0.433571 +0.21 0.371632 +0.22 0.433571 +0.23 0.371632 +0.24 0.371632 +0.25 0.371632 +0.26 0.433571 +0.27 0.371632 +0.28 0.371632 +0.29 0.371632 +0.3 0.371632 +0.31 0.371632 +0.32 0.371632 +0.33 0.309693 +0.34 0.371632 +0.35 0.371632 +0.36 0.371632 +0.37 0.371632 +0.38 0.433571 +0.39 0.371632 +0.4 0.371632 +0.41 0.371632 +0.42 0.371632 +0.43 0.309693 +0.44 0.371632 +0.45 0.371632 +0.46 0.433571 +0.47 0.371632 +0.48 0.495509 +0.49 0.557448 +0.5 0.681325 +0.51 0.619387 +0.52 0.495509 +0.53 0.433571 +0.54 0.371632 +0.55 0.371632 +0.56 0.309693 +0.57 0.309693 +0.58 0.309693 +0.59 0.309693 +0.6 0.371632 +0.61 0.309693 +0.62 0.371632 +0.63 0.433571 +0.64 0.495509 +0.65 0.495509 +0.66 0.495509 +0.67 0.557448 +0.68 0.495509 +0.69 0.495509 +0.7 0.433571 +0.71 0.495509 +0.72 0.433571 +0.73 0.433571 +0.74 0.495509 +0.75 0.495509 +0.76 0.495509 +0.77 0.495509 +0.78 0.557448 +0.79 0.495509 +0.8 0.557448 +0.81 0.557448 +0.82 0.495509 +0.83 0.495509 +0.84 0.495509 +0.85 0.557448 +0.86 0.495509 +0.87 0.495509 +0.88 0.433571 +0.89 0.433571 +0.9 0.433571 +0.91 0.371632 +0.92 0.495509 +0.93 0.433571 +0.94 0.557448 +0.95 0.805203 +0.96 1.17683 +0.97 1.1149 +0.98 1.02199 +0.99 1.98204 +1 2.10592 +1.01 0.991019 +1.02 0 +1.03 0 +1.04 0 +1.05 0 +1.06 0 +1.07 0 +1.08 0 +1.09 0 +1.1 0 +1.11 0 +1.12 0 +1.13 0 +1.14 0 +1.15 0 +1.16 0 +1.17 0 +1.18 0 +1.19 0 +1.2 0 +1.21 0 +1.22 0 +1.23 0 +1.24 0 +1.25 0 +1.26 0 +1.27 0 +1.28 0 +1.29 0 +1.3 0 +1.31 0 +1.32 0 +1.33 0 +1.34 0 +1.35 0 +1.36 0 +1.37 0 +1.38 0 +1.39 0 +1.4 0 +1.41 0.96005 +1.42 1.30071 +1.43 4.52152 +1.44 1.36265 +1.45 0.991019 +1.46 0.92908 +1.47 0.805203 +1.48 0.743264 +1.49 0.743264 +1.5 0.681325 +1.51 0.619387 +1.52 0.619387 +1.53 0.619387 +1.54 0.92908 +1.55 2.22979 +1.56 1.36265 +1.57 0.991019 +1.58 1.1149 +1.59 1.9201 +1.6 1.42459 +1.61 0.743264 +1.62 0.619387 +1.63 0.557448 +1.64 0.743264 +1.65 3.28275 +1.66 0.743264 +1.67 0.495509 +1.68 0.495509 +1.69 0.495509 +1.7 3.34469 +1.71 3.46857 +1.72 3.5305 +1.73 2.81821 +1.74 3.34469 +1.75 0 +1.76 0 +1.77 0 +1.78 0 +1.79 0 +1.8 0 +1.81 0 +1.82 0 +1.83 0 +1.84 0 +1.85 0 +1.86 0 +1.87 0 +1.88 0 +1.89 0 +1.9 0 +1.91 0 +1.92 0 +1.93 0 +1.94 0 +1.95 0 +1.96 0 +1.97 0 +1.98 0 +1.99 0 +2 0 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..e30a22bb34 --- /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 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 +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.example b/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.log.example new file mode 100644 index 0000000000..3b8ce33b66 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/CuPhonon.log.example @@ -0,0 +1,1575 @@ +############################################################ +# 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 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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 : 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) 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. + + +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 +Feb 2013 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/cuu3.eam b/examples/USER/phonon/3-3D-FCC-Cu-EAM/cuu3.eam new file mode 100644 index 0000000000..481e197b73 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/cuu3.eam @@ -0,0 +1,305 @@ +Cu functions (universal 3) + 29 63.550 3.6150 FCC + 500 5.0100200400801306e-04 500 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10.22476406 8.85490542 12.52272734 +402 1 12.78095507 8.85490542 12.52272734 +403 1 15.33714608 8.85490542 12.52272734 +404 1 17.89333710 8.85490542 12.52272734 +405 1 20.44952811 8.85490542 12.52272734 +406 1 23.00571913 8.85490542 12.52272734 +407 1 25.56191014 8.85490542 12.52272734 +408 1 28.11810115 8.85490542 12.52272734 +409 1 11.50285956 11.06863178 12.52272734 +410 1 14.05905058 11.06863178 12.52272734 +411 1 16.61524159 11.06863178 12.52272734 +412 1 19.17143260 11.06863178 12.52272734 +413 1 21.72762362 11.06863178 12.52272734 +414 1 24.28381463 11.06863178 12.52272734 +415 1 26.84000565 11.06863178 12.52272734 +416 1 29.39619666 11.06863178 12.52272734 +417 1 12.78095507 13.28235813 12.52272734 +418 1 15.33714608 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..e361368088 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/disp.dat @@ -0,0 +1,47 @@ +# q qr freq +# 2pi/L 2pi/L THz +0 0 0 0 0 0 0 +0.0555556 0 0.0555556 0.0785674 0.911142 1.09803 1.39027 +0.111111 0 0.111111 0.157135 1.72052 1.74787 2.59975 +0.166667 0 0.166667 0.235702 2.44336 2.50586 3.63408 +0.222222 0 0.222222 0.31427 3.15319 3.23021 4.63176 +0.277778 0 0.277778 0.392837 3.7348 3.80727 5.52493 +0.333333 0 0.333333 0.471405 4.14632 4.24267 6.31106 +0.388889 0 0.388889 0.549972 4.43331 4.54654 6.83324 +0.444444 0 0.444444 0.628539 4.80057 4.91768 7.2618 +0.5 0 0.5 0.707107 4.99873 5.05094 7.49212 +0.5 0 0.5 0.707107 4.99873 5.05094 7.49212 +0.5 0.0625 0.5625 0.795495 4.92887 5.10253 7.33029 +0.5 0.125 0.625 0.883883 4.8516 5.45554 7.19429 +0.5 0.1875 0.6875 0.972272 4.84544 5.82933 6.77906 +0.5 0.25 0.75 1.06066 4.79502 6.26993 6.39208 +0.5 0.25 0.75 1.06066 4.79502 6.26993 6.39208 +0.5 0.1875 0.6875 1.14905 4.84544 5.82933 6.77906 +0.5 0.125 0.625 1.23744 4.8516 5.45554 7.19429 +0.5 0.0625 0.5625 1.32583 4.92887 5.10253 7.33029 +0.5 0 0.5 1.41421 4.99873 5.05094 7.49212 +0.5 1 0.5 1.41421 4.99873 5.05094 7.49212 +0.464286 0.928571 0.464286 1.5017 4.94306 5.02929 7.33752 +0.428571 0.857143 0.428571 1.58918 4.73096 5.28746 7.22892 +0.392857 0.785714 0.392857 1.67666 4.41656 5.67558 6.97967 +0.357143 0.714286 0.357143 1.76414 4.12241 6.03251 6.61209 +0.321429 0.642857 0.321429 1.85162 3.85271 6.14006 6.34226 +0.285714 0.571429 0.285714 1.9391 3.4839 5.63477 6.43155 +0.25 0.5 0.25 2.02659 2.97818 5.0339 6.42743 +0.214286 0.428571 0.214286 2.11407 2.58695 4.4395 6.018 +0.178571 0.357143 0.178571 2.20155 2.17788 3.76189 5.42678 +0.142857 0.285714 0.142857 2.28903 1.65866 3.07149 4.66586 +0.107143 0.214286 0.107143 2.37651 1.23216 2.39432 3.81551 +0.0714286 0.142857 0.0714286 2.46399 0.877558 1.59175 2.56147 +0.0357143 0.0714286 0.0357143 2.55148 0.61088 0.898697 1.33765 +1.66533e-16 3.33067e-16 1.66533e-16 2.63896 -1.09674e-08 4.6235e-15 1.09674e-08 +0 0 0 2.63896 0 0 0 +0.0555556 0.0555556 0.0555556 2.73518 0.756899 0.831031 1.38038 +0.111111 0.111111 0.111111 2.83141 1.04303 1.08638 2.64368 +0.166667 0.166667 0.166667 2.92763 1.63834 1.64672 3.80587 +0.222222 0.222222 0.222222 3.02386 1.97746 2.01688 4.85974 +0.277778 0.277778 0.277778 3.12008 2.30453 2.36696 5.68513 +0.333333 0.333333 0.333333 3.21631 2.65806 2.7654 6.4126 +0.388889 0.388889 0.388889 3.31253 2.8655 2.97378 6.94257 +0.444444 0.444444 0.444444 3.40876 3.01201 3.11788 7.32217 +0.5 0.5 0.5 3.50498 2.95362 3.11441 7.53349 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos-expr.dat b/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos-expr.dat new file mode 100644 index 0000000000..bc53334620 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos-expr.dat @@ -0,0 +1,164 @@ +# PDOS of Copper at 298 K +# Phys Rev 164, 922 (1967) +1.56e-05 0 +0.135081 0 +0.176624 0 +0.342828 0.00136913 +0.498642 0.00268108 +0.602476 0.00355536 +0.685609 0.0043255 +0.846586 0.0058168 +0.893293 0.0062495 +0.966005 0.00756643 +1.16845 0.011233 +1.16849 0.0112341 +1.3346 0.0149823 +1.49028 0.0184952 +1.51628 0.0193117 +1.65121 0.023548 +1.82764 0.0290878 +1.83795 0.0294116 +2.00924 0.0363333 +2.16478 0.0426182 +2.16487 0.0426233 +2.19837 0.044404 +2.28419 0.0489662 +2.38775 0.0544708 +2.40344 0.0555066 +2.48119 0.0606386 +2.5849 0.067484 +2.65727 0.0722606 +2.65742 0.072273 +2.74553 0.0792169 +2.81801 0.0849288 +2.85414 0.0877762 +2.89571 0.092199 +2.98889 0.102111 +3.03012 0.106496 +3.08722 0.114907 +3.1492 0.124036 +3.16968 0.127053 +3.19567 0.133012 +3.27821 0.151939 +3.31916 0.161328 +3.32972 0.167405 +3.35535 0.182152 +3.39619 0.205652 +3.40576 0.211163 +3.416 0.215734 +3.4162 0.215743 +3.4525 0.217337 +3.55622 0.221892 +3.57161 0.222568 +3.76349 0.232139 +3.95538 0.241252 +3.97112 0.241997 +4.15765 0.250822 +4.27712 0.255917 +4.52076 0.266309 +4.55723 0.267772 +4.70233 0.273595 +4.80105 0.27687 +4.89432 0.279965 +4.91012 0.273559 +4.91039 0.265784 +4.9526 0.246569 +4.95669 0.245298 +4.96723 0.242016 +4.978 0.238665 +4.98351 0.236951 +4.98936 0.23513 +5.00986 0.230982 +5.04667 0.223531 +5.07305 0.218194 +5.09904 0.214018 +5.13574 0.208122 +5.14099 0.207805 +5.16213 0.20653 +5.17791 0.205579 +5.23464 0.202159 +5.2714 0.200491 +5.41674 0.193896 +5.43771 0.192787 +5.54685 0.187014 +5.57811 0.183809 +5.67196 0.174186 +5.70825 0.169617 +5.79196 0.159074 +5.81762 0.153984 +5.87041 0.143511 +5.91157 0.133554 +5.93851 0.127035 +5.99619 0.111476 +6.00561 0.107735 +6.03305 0.0968351 +6.07381 0.0851029 +6.08552 0.081734 +6.11661 0.0840154 +6.12114 0.0851131 +6.1683 0.0965218 +6.17328 0.0977261 +6.19356 0.112357 +6.20465 0.118323 +6.21906 0.126072 +6.23551 0.135326 +6.27513 0.157619 +6.28117 0.160817 +6.33125 0.187336 +6.34205 0.196676 +6.38226 0.231463 +6.38675 0.235347 +6.41686 0.266441 +6.41712 0.267067 +6.43609 0.311714 +6.43642 0.312105 +6.45106 0.329547 +6.48165 0.346463 +6.49783 0.35179 +6.53302 0.363376 +6.54883 0.368721 +6.58438 0.380746 +6.62041 0.394307 +6.63053 0.398117 +6.67676 0.413658 +6.71769 0.422835 +6.72301 0.427471 +6.74978 0.432286 +6.75437 0.431902 +6.7556 0.432212 +6.75904 0.437883 +6.76896 0.451602 +6.77181 0.368366 +6.77242 0.350529 +6.77414 0.347671 +6.78061 0.336938 +6.78344 0.332234 +6.79445 0.313938 +6.80243 0.307449 +6.81382 0.298185 +6.81583 0.296556 +6.82681 0.279176 +6.84107 0.268177 +6.84815 0.262708 +6.86435 0.244869 +6.87361 0.238652 +6.89093 0.227029 +6.90577 0.218282 +6.92274 0.208272 +6.93259 0.203523 +6.95972 0.19043 +6.98014 0.180328 +6.99671 0.17213 +7.03292 0.15711 +7.04413 0.152457 +7.07066 0.136445 +7.0859 0.12832 +7.1024 0.119518 +7.17116 0.0838345 +7.1968 0.060699 +7.20868 0.0499852 +7.25556 0.0359078 +7.25592 0.0357998 +7.28826 0.0222715 +7.31389 0.0115511 +7.32466 0.000573158 diff --git a/examples/USER/phonon/3-3D-FCC-Cu-EAM/dos-ld.dat 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 +3.43434 0.185973 +3.51515 0.199115 +3.59596 0.196729 +3.67677 0.2068 +3.75758 0.2024 +3.83838 0.20858 +3.91919 0.210789 +4 0.210027 +4.08081 0.217419 +4.16162 0.214857 +4.24242 0.230795 +4.32323 0.225515 +4.40404 0.225476 +4.48485 0.231792 +4.56566 0.231381 +4.64646 0.236857 +4.72727 0.23848 +4.80808 0.240885 +4.88889 0.249294 +4.9697 0.242704 +5.05051 0.259541 +5.13131 0.247886 +5.21212 0.176763 +5.29293 0.149717 +5.37374 0.15003 +5.45455 0.156229 +5.53535 0.144085 +5.61616 0.15402 +5.69697 0.149541 +5.77778 0.148192 +5.85859 0.149678 +5.93939 0.149893 +6.0202 0.146901 +6.10101 0.14475 +6.18182 0.153296 +6.26263 0.139588 +6.34343 0.135109 +6.42424 0.135403 +6.50505 0.131609 +6.58586 0.115867 +6.66667 0.109433 +6.74747 0.143792 +6.82828 0.192036 +6.90909 0.220293 +6.9899 0.257038 +7.07071 0.273093 +7.15152 0.311246 +7.23232 0.337705 +7.31313 0.291808 +7.39394 0.222132 +7.47475 0.183529 +7.55556 0.151145 +7.63636 0.118761 +7.71717 0.0815271 +7.79798 0.0323058 +7.87879 0.00111467 +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 0.160036 +3.0375 0.181796 +3.1125 0.188373 +3.1875 0.211911 +3.2625 0.212836 +3.3375 0.205653 +3.4125 0.212196 +3.4875 0.2208 +3.5625 0.219164 +3.6375 0.228124 +3.7125 0.222933 +3.7875 0.232036 +3.8625 0.234809 +3.9375 0.234098 +4.0125 0.242133 +4.0875 0.237582 +4.1625 0.242631 +4.2375 0.251093 +4.3125 0.245049 +4.3875 0.253511 +4.4625 0.251662 +4.5375 0.254933 +4.6125 0.257991 +4.6875 0.253653 +4.7625 0.251947 +4.8375 0.197156 +4.9125 0.166258 +4.9875 0.162311 +5.0625 0.159218 +5.1375 0.156373 +5.2125 0.160996 +5.2875 0.152107 +5.3625 0.160213 +5.4375 0.151253 +5.5125 0.155449 +5.5875 0.1536 +5.6625 0.152178 +5.7375 0.152249 +5.8125 0.14848 +5.8875 0.146702 +5.9625 0.141298 +6.0375 0.13312 +6.1125 0.123662 +6.1875 0.115698 +6.2625 0.112142 +6.3375 0.160142 +6.4125 0.21696 +6.4875 0.250098 +6.5625 0.273209 +6.6375 0.306489 +6.7125 0.337493 +6.7875 0.363804 +6.8625 0.329884 +6.9375 0.253582 +7.0125 0.207431 +7.0875 0.173724 +7.1625 0.144142 +7.2375 0.111253 +7.3125 0.0369422 +7.3875 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..a2f2c0169b --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/in.disp @@ -0,0 +1,21 @@ +1 +1 +2 +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.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/log.lammps.example b/examples/USER/phonon/3-3D-FCC-Cu-EAM/log.lammps.example new file mode 100644 index 0000000000..2118b30367 --- /dev/null +++ b/examples/USER/phonon/3-3D-FCC-Cu-EAM/log.lammps.example @@ -0,0 +1,107 @@ +LAMMPS (21 Feb 2013) +# 3D copper block simulation +boundary p p p +units metal +atom_style atomic + +# geometry +read_data data.pos + triclinic box = (0 0 0) to (20.4495 17.7098 16.697) with tilt (10.2248 10.2248 5.90327) + 2 by 1 by 1 MPI processor grid + 512 atoms + +# 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 +velocity all create 300 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 1 all npt temp 300 $t $d iso 1. 1. 1. pchain 8 drag 1.0 +fix 1 all npt temp 300 300 $d iso 1. 1. 1. pchain 8 drag 1.0 +fix 1 all npt temp 300 300 1 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 +Memory usage per processor = 1.99284 Mbytes +Step Temp PotEng KinEng Press Volume Lx Ly Lz Xy Xz Yz + 0 300 -1812.48 19.81558 3500.1579 6046.9291 20.449528 17.709811 16.69697 10.224764 10.224764 5.9032703 + 100 153.63803 -1802.7325 10.148089 9969.8877 6046.1053 20.448599 17.709007 16.696212 10.2243 10.2243 5.9030022 + 200 147.66123 -1802.0353 9.7533097 6181.6515 6065.3651 20.470289 17.727791 16.713921 10.235145 10.235145 5.9092635 + 300 159.44388 -1802.4447 10.531577 1302.3641 6085.5588 20.492982 17.747443 16.73245 10.246491 10.246491 5.9158143 + 400 153.00479 -1801.6578 10.106262 -1272.5545 6099.3441 20.508444 17.760833 16.745074 10.254222 10.254222 5.9202778 + 500 161.86187 -1801.842 10.69129 -3430.236 6109.3399 20.519641 17.770531 16.754217 10.259821 10.259821 5.9235102 + 600 153.59685 -1800.8779 10.145369 -2860.2245 6109.8157 20.520174 17.770992 16.754652 10.260087 10.260087 5.923664 + 700 160.07641 -1800.8861 10.573356 -2239.7816 6107.275 20.517329 17.768528 16.752329 10.258665 10.258665 5.9228427 + 800 165.73442 -1800.8403 10.947079 -904.95606 6101.8375 20.511238 17.763253 16.747356 10.255619 10.255619 5.9210845 + 900 183.19989 -1801.5728 12.100707 -392.42323 6098.2511 20.507219 17.759773 16.744074 10.253609 10.253609 5.9199242 + 1000 162.15993 -1799.7547 10.710977 2745.7457 6089.0632 20.496915 17.750849 16.735661 10.248457 10.248457 5.9169496 +... + 6497500 307.52985 -1792.5473 20.312941 619.31021 6131.6172 20.544552 17.792104 16.774557 10.272276 10.272276 5.9307013 + 6497600 306.86159 -1792.5052 20.268801 -216.3856 6136.1966 20.549665 17.796532 16.778732 10.274833 10.274833 5.9321774 + 6497700 307.39996 -1792.5441 20.304362 -1228.3787 6140.5334 20.554505 17.800724 16.782683 10.277253 10.277253 5.9335746 + 6497800 293.9944 -1791.6597 19.418898 -450.0792 6139.4195 20.553263 17.799648 16.781669 10.276631 10.276631 5.9332158 + 6497900 313.02542 -1792.9199 20.675934 -1116.6261 6138.9447 20.552733 17.799189 16.781236 10.276366 10.276366 5.9330629 + 6498000 308.12517 -1792.5984 20.352264 19.870716 6135.0609 20.548397 17.795434 16.777696 10.274199 10.274199 5.9318114 + 6498100 297.5883 -1791.9056 19.656283 1183.6464 6131.2578 20.544151 17.791756 16.774229 10.272075 10.272075 5.9305855 + 6498200 318.62339 -1793.3014 21.045691 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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 { [( ) 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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'