diff --git a/examples/PACKAGES/pod/Ta/coefficients.txt b/examples/PACKAGES/pod/Ta/coefficients.txt index 5a942bc229..58c6edea73 100644 --- a/examples/PACKAGES/pod/Ta/coefficients.txt +++ b/examples/PACKAGES/pod/Ta/coefficients.txt @@ -1,33 +1,33 @@ POD_coefficients: 32 --4.4439260803896987184 -4.2507755244306650866 --2.3176366334713258688 --3.9221278185076786649 -0.83911953210602274744 --0.79841438376456475012 -0.26378937803540974949 --21.611634406710084733 --15.666049553223478696 --39.299443249202859363 -8.1344747370954024746 --42.618961248277116738 -2.8389669533324584094 -3.7860865055487393782 -5.330252432703556309 -0.068459525281683711317 -2.9641410561215795205 -0.093199094383860467405 --0.18687413187911022794 --0.2405399308482245313 --0.16710194104424863637 -0.53880267501778345007 -0.022340163704736164946 --0.001683837658076753124 -0.024818836454419485049 --0.0051259426501361173359 -0.076934013891745103852 --0.058872357623085493084 --0.05530049448871528911 --0.12649098519495807769 -0.11729160751350772851 -0.0026962156212313299029 +-4.4439260814878478456 +4.2507782456407676719 +-2.3176356869280150264 +-3.9221278449290308821 +0.83911958372319161992 +-0.79841449411758436128 +0.26378941699432084667 +-21.61163502514252599 +-15.66604595111599707 +-39.299445260650259115 +8.134478755966654262 +-42.618961128466423816 +2.8389669700972812727 +3.786085999021441495 +5.3302525387710657512 +0.068459040097845591522 +2.9641410248231627733 +0.093199100000483134365 +-0.18687411649169899386 +-0.24053991439155850141 +-0.16710193904488213068 +0.53880267505343726331 +0.022340164822920966642 +-0.0016838398073673608094 +0.024818837622733756765 +-0.0051259437123622828697 +0.076934015414351825113 +-0.05887235730806959777 +-0.055300487932040981454 +-0.12649098499552652308 +0.11729161183623351694 +0.0026962162410269926126 diff --git a/examples/PACKAGES/pod/Ta/in.fitpod b/examples/PACKAGES/pod/Ta/in.fitpod index dc279057c0..cdfbc76fe2 100644 --- a/examples/PACKAGES/pod/Ta/in.fitpod +++ b/examples/PACKAGES/pod/Ta/in.fitpod @@ -1,4 +1,5 @@ # Demonstrate fitpod for POD potential +units metal fitpod pod.txt data.txt diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 index 464830f416..36cff95741 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 @@ -3,7 +3,9 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98 using 1 OpenMP thread(s) per MPI task # Demonstrate fitpod for POD potential +units metal fitpod pod.txt data.txt +Reading potential file pod.txt with DATE: 2022-11-30 **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 index 3697e017fd..1505659053 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 @@ -3,7 +3,9 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98 using 1 OpenMP thread(s) per MPI task # Demonstrate fitpod for POD potential +units metal fitpod pod.txt data.txt +Reading potential file pod.txt with DATE: 2022-11-30 **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 new file mode 100644 index 0000000000..922b392e27 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.007 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 0 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 0 +total number of descriptors for all potentials: 32 +**************** End of POD Potentials **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.841653 0 -11.803178 -15932.809 + 10 296.91627 -11.841257 0 -11.803178 -15691.292 + 20 287.83193 -11.840092 0 -11.803178 -14982.942 + 30 273.2481 -11.838222 0 -11.803177 -13854.288 + 40 253.97579 -11.83575 0 -11.803177 -12377.385 + 50 231.08941 -11.832815 0 -11.803177 -10642.84 + 60 205.86307 -11.829579 0 -11.803177 -8751.3473 + 70 179.69197 -11.826223 0 -11.803177 -6804.8075 + 80 154.00241 -11.822928 0 -11.803177 -4898.2683 + 90 130.15527 -11.819869 0 -11.803177 -3113.7141 + 100 109.34992 -11.817201 0 -11.803177 -1516.1847 +Loop time of 2.29263 on 1 procs for 100 steps with 128 atoms + +Performance: 1.884 ns/day, 12.737 hours/ns, 43.618 timesteps/s, 5.583 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2914 | 2.2914 | 2.2914 | 0.0 | 99.95 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 +Output | 0.00025229 | 0.00025229 | 0.00025229 | 0.0 | 0.01 +Modify | 0.00020952 | 0.00020952 | 0.00020952 | 0.0 | 0.01 +Other | | 0.0002822 | | | 0.01 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 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 +FullNghs: 7424 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 new file mode 100644 index 0000000000..7003c19f44 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 @@ -0,0 +1,143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 0 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 0 +total number of descriptors for all potentials: 32 +**************** End of POD Potentials **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.841653 0 -11.803178 -15932.809 + 10 296.91627 -11.841257 0 -11.803178 -15691.292 + 20 287.83193 -11.840092 0 -11.803178 -14982.942 + 30 273.2481 -11.838222 0 -11.803177 -13854.288 + 40 253.97579 -11.83575 0 -11.803177 -12377.385 + 50 231.08941 -11.832815 0 -11.803177 -10642.84 + 60 205.86307 -11.829579 0 -11.803177 -8751.3473 + 70 179.69197 -11.826223 0 -11.803177 -6804.8075 + 80 154.00241 -11.822928 0 -11.803177 -4898.2683 + 90 130.15527 -11.819869 0 -11.803177 -3113.7141 + 100 109.34992 -11.817201 0 -11.803177 -1516.1847 +Loop time of 0.606482 on 4 procs for 100 steps with 128 atoms + +Performance: 7.123 ns/day, 3.369 hours/ns, 164.885 timesteps/s, 21.105 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.58872 | 0.59327 | 0.59996 | 0.5 | 97.82 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0055555 | 0.012319 | 0.016891 | 3.8 | 2.03 +Output | 0.00020053 | 0.00021992 | 0.00025496 | 0.0 | 0.04 +Modify | 0.00011496 | 0.00012211 | 0.00013364 | 0.0 | 0.02 +Other | | 0.0005547 | | | 0.09 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1856 ave 1856 max 1856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/pod.txt b/examples/PACKAGES/pod/Ta/pod.txt index 49d2d89431..00c01b01a6 100644 --- a/examples/PACKAGES/pod/Ta/pod.txt +++ b/examples/PACKAGES/pod/Ta/pod.txt @@ -1,3 +1,4 @@ +# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta diff --git a/examples/PACKAGES/pod/Ta/training_analysis.txt b/examples/PACKAGES/pod/Ta/training_analysis.txt index 24d9a51a68..2cf876b8a0 100644 --- a/examples/PACKAGES/pod/Ta/training_analysis.txt +++ b/examples/PACKAGES/pod/Ta/training_analysis.txt @@ -1,387 +1,387 @@ # Displaced_A15.xyz | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | - 1 64 -753.4390371853782 -754.220443 0.012209465853466384 7.735924630262842 8.398670476926332 0.114714864934009 - 2 64 -752.9893805923747 -753.865255 0.01368553761914626 8.849199829510292 9.134430544814492 0.12870920943656347 - 3 64 -753.3208522385504 -754.0221 0.010956996272650343 8.322448694328386 9.01726110188127 0.11543646599482565 - 4 64 -753.5955479883947 -754.279613 0.010688515806332788 7.708631391868176 8.381725091649153 0.1057752426431695 - 5 64 -753.0525448562033 -753.777209 0.011322877246822571 8.9021534668102 9.478314476700007 0.11903245171912928 - 6 64 -753.3492631130352 -754.048643 0.010927810733823762 7.810233098429243 8.465317937559755 0.11274191205855245 - 7 64 -753.6490826337418 -754.317603 0.01044563072278315 7.4448074310909815 8.127690490502268 0.10226834470575953 - 8 64 -753.3275351537199 -753.969161 0.010025403848127112 8.52920114642321 9.425464951766411 0.10637302981243228 - 9 64 -753.3951654822728 -754.141988 0.011669101839487439 8.169918016544585 8.821346913268911 0.11395803560443594 + 1 64 -753.4390371752326 -754.220443 0.01220946601199202 7.7359246352724735 8.398670476926332 0.11471486453014251 + 2 64 -752.9893805808076 -753.865255 0.013685537799881686 8.849199836710662 9.134430544814492 0.1287092089679958 + 3 64 -753.3208522271651 -754.0221 0.010956996450545375 8.322448701669382 9.01726110188127 0.11543646533369346 + 4 64 -753.5955479782021 -754.279613 0.01068851596559206 7.708631394844389 8.381725091649153 0.10577524228650732 + 5 64 -753.0525448444864 -753.777209 0.011322877429899236 8.902153475983615 9.478314476700007 0.11903245126474139 + 6 64 -753.3492631013598 -754.048643 0.010927810916252056 7.810233105281744 8.465317937559755 0.11274191140550914 + 7 64 -753.6490826217008 -754.317603 0.010445630910924208 7.444807443274137 8.127690490502268 0.10226834429143417 + 8 64 -753.3275351414892 -753.969161 0.010025404039231134 8.529201159468718 9.425464951766411 0.10637302916558795 + 9 64 -753.3951654722857 -754.141988 0.011669101995535058 8.169918021055793 8.821346913268911 0.11395803520469787 # Displaced_BCC.xyz | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | - 10 54 -631.7256314366151 -631.019667 0.013073415492872047 15.431379746873649 16.625876002911852 0.2644440986508814 - 11 54 -632.2717821084213 -631.719595 0.01022568719298744 14.520227628814482 15.58666626272206 0.2234291996811578 - 12 54 -631.9433982243354 -631.386255 0.010317467117322057 15.21474240716259 15.923788831679882 0.22596574542189893 - 13 54 -633.0715327294877 -632.575826 0.009179754249771577 13.387222606753506 14.55977161807516 0.20468605687713443 - 14 54 -630.8934957303858 -630.450212 0.008208957970107686 16.552089412692144 16.963407263806737 0.23634113052517508 - 15 54 -632.0720278384713 -631.669379 0.007456459971689566 15.243544753003158 16.057573148572235 0.2277553205333692 - 16 54 -632.8026455532762 -632.431277 0.006877195431040188 14.211466388966027 14.698107183802986 0.20251384029797093 - 17 54 -631.6802090341056 -630.960068 0.013335945076029795 14.71234152255393 15.9907314848333 0.22814956095518693 - 18 54 -625.0384776742666 -623.378198 0.030745919893825482 23.402147672243643 24.67640432462571 0.349868273751879 + 10 54 -631.725631413707 -631.019667 0.013073415068647508 15.431379778754623 16.625876002911852 0.2644440980796851 + 11 54 -632.2717820872797 -631.719595 0.010225686801475233 14.520227662587834 15.58666626272206 0.22342919964495261 + 12 54 -631.9433982087933 -631.386255 0.01031746682950488 15.214742433867212 15.923788831679882 0.22596574558883006 + 13 54 -633.0715327120432 -632.575826 0.009179753926726217 13.387222636666216 14.55977161807516 0.20468605633376236 + 14 54 -630.8934957092154 -630.450212 0.008208957578062837 16.552089439087357 16.963407263806737 0.2363411306274772 + 15 54 -632.072027817256 -631.669379 0.0074564595788131184 15.243544778682303 16.057573148572235 0.22775532023207254 + 16 54 -632.8026455357679 -632.431277 0.006877195106811642 14.21146642062757 14.698107183802986 0.20251384100703443 + 17 54 -631.6802090112549 -630.960068 0.013335944652868437 14.712341553828736 15.9907314848333 0.2281495606603728 + 18 54 -625.0384776514612 -623.378198 0.03074591947150414 23.40214765718913 24.67640432462571 0.3498682732252174 # Displaced_FCC.xyz | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | - 19 48 -555.9699048146151 -555.899463 0.0014675378044823144 6.076723551396931 6.084617062577644 0.07097225751821024 - 20 48 -555.9513725502509 -555.922478 0.0006019697968942713 6.276808086243127 6.297071211051453 0.09304007987632448 - 21 48 -555.8352575532658 -555.800269 0.0007289281930387878 6.149373502765756 6.021098635803518 0.08156835300590887 - 22 48 -556.264633538131 -556.196151 0.0014267195443954013 5.0619719190107535 5.127955094071613 0.08671676430621715 - 23 48 -555.6280533723403 -555.488929 0.0028984244237572434 6.842691117932344 7.050223458554702 0.08140862125949523 - 24 48 -556.109623275952 -556.027926 0.0017020265823338339 5.657586133933669 5.611881174158804 0.07972132769456881 - 25 48 -556.0586145413539 -555.968399 0.0018794904448734921 5.876517196385777 5.9792171885302 0.07481336691893505 - 26 48 -556.0087786431831 -556.047132 0.0007990282670202001 5.749737350364931 5.544452585448 0.08230729198148418 - 27 48 -555.8257619395353 -555.747848 0.0016232070736516373 6.360724133209548 6.478925680043952 0.09531890253811613 + 19 48 -555.969904811669 -555.899463 0.001467537743105633 6.076723570748012 6.084617062577644 0.07097225765492333 + 20 48 -555.9513725469128 -555.922478 0.0006019697273510852 6.276808106531197 6.297071211051453 0.09304008021518881 + 21 48 -555.835257549147 -555.800269 0.00072892810722891 6.149373524242876 6.021098635803518 0.08156835335224157 + 22 48 -556.2646335356568 -556.196151 0.001426719492850263 5.061971936407696 5.127955094071613 0.08671676460897809 + 23 48 -555.6280533684239 -555.488929 0.002898424342165621 6.842691138375877 7.050223458554702 0.08140862133512886 + 24 48 -556.1096232731899 -556.027926 0.0017020265247893462 5.6575861523633195 5.611881174158804 0.07972132810700386 + 25 48 -556.0586145380752 -555.968399 0.0018794903765666504 5.876517216968555 5.9792171885302 0.07481336710744813 + 26 48 -556.0087786397098 -556.047132 0.0007990283393795039 5.74973737030892 5.544452585448 0.0823072925322586 + 27 48 -555.8257619360792 -555.747848 0.0016232070016499733 6.360724152060266 6.478925680043952 0.095318902732143 # Elastic_BCC.xyz | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | - 28 2 -23.683550425804203 -23.689367 0.0029082870978989206 0.0006476690575065489 0.0006222748588847215 7.473202473167542e-06 - 29 2 -23.682831250911686 -23.689888 0.003528374544156776 0.0006432761410203517 0.0006166052221640683 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0.0005612022808221648 1.7048501239034443e-05 + 227 4 -46.453714726037816 -46.438916 0.0036996815094543223 0.0006927906701472694 0.0016508785539826967 0.00021608412430474357 # GSF_110.xyz | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | - 228 24 -278.73944827046444 -279.068761 0.013721363730648287 2.284609682235982 1.7563531607236627 0.04751025184689972 - 229 24 -279.9014792219848 -279.784296 0.004882634249367375 0.9481136411394577 0.9057668890923312 0.024091449679788365 - 230 24 -279.9930345891631 -279.901657 0.003807399548461395 0.2793975891445666 0.0015659463592345684 0.011278222232931323 - 231 24 -279.6325452301717 -279.584238 0.002012801257151864 1.573381643782834 1.0355722476061242 0.05514579597298249 - 232 24 -279.9014816689109 -279.784283 0.0048832778712863956 0.9481032714151151 0.905639618850677 0.0241204255955371 - 233 24 -279.18080125454406 -279.302158 0.0050565310606648 2.389118818214696 1.77196513720784 0.06278114739099598 - 234 24 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0.004728080599624225 0.8363547178209557 0.8392614851641887 0.024245212186791376 + 246 24 -279.9930001684902 -279.896025 0.004040632020424558 0.28072678164049 0.010602432928342438 0.011261323628011086 + 247 24 -278.8969699359102 -279.206496 0.012896919337075966 1.3891331821982829 0.005326518562813801 0.06646589330975798 + 248 24 -279.58907303106565 -279.55564 0.0013930429610695683 1.9510569003783997 1.4056318995939159 0.05372827895559917 + 249 24 -279.9061247389703 -279.79264 0.004728530790427972 0.8363685621980315 0.8392625707893806 0.024247523826090123 # GSF_112.xyz | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | - 250 30 -345.14502194853185 -345.175835 0.0010271017156052646 2.717319476824095 1.0573953217004513 0.1392038595292065 - 251 30 -346.822218546531 -346.361714 0.015350151551033756 1.6322373352286093 1.2202849393785045 0.1010630791145077 - 252 30 -346.3071027476847 -345.795524 0.017052624922824104 2.436246612033282 2.112860875265572 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| DFT force | force error | - 272 100 -1104.7443800679725 -1105.601723 0.0085734293202745 31.159377199085785 31.398538862958276 0.5823254415310052 - 273 100 -1098.9963437808922 -1099.673012 0.006766682191077962 34.32632757627917 32.03167217885341 0.6352150957734753 - 274 100 -1123.749900840527 -1121.31506 0.024348408405271586 23.698932659723027 20.81076453205443 0.4839981398099895 + 272 100 -1104.744380066727 -1105.601723 0.00857342933273003 31.159377156584174 31.398538862958276 0.5823254414048455 + 273 100 -1098.996343842682 -1099.673012 0.00676668157317863 34.326327479765226 32.03167217885341 0.6352150943977897 + 274 100 -1123.7499008420446 -1121.31506 0.024348408420446502 23.69893266768996 20.81076453205443 0.4839981393744366 # Surface.xyz | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | - 275 24 -279.9930004549928 -279.911828 0.0033821856246992374 0.280727049800968 0.00275309353273731 0.011629153160687338 - 276 48 -551.0944516252725 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6.165713194635399e-15 + 303 8 -60.712306613357136 -61.825173 0.13910829833035798 8.543072030139934e-15 0 1.4896215048502508e-15 + 304 8 -91.58119533692843 -91.156873 0.05304029211605332 4.1341771377673124e-15 0 6.481450937299386e-16 + 305 8 -54.28632784615006 -54.658744 0.046552019231242525 8.613111996286292e-14 0 1.4768851772562794e-14 + 306 8 -72.29250987751412 -72.277255 0.0019068596892655165 1.5559231823455468e-15 0 2.362837934570076e-16 + 307 8 -75.14362522582594 -74.923334 0.027536403228243245 5.111650258350395e-15 0 8.95026963422992e-16 + 308 8 -64.41770167117421 -64.798066 0.047545541103223954 1.0273843805058096e-14 0 1.651167628550591e-15 + 309 8 -93.30049446898211 -93.048342 0.03151905862276294 2.1956623153577177e-14 0 3.025642345173829e-15 + 310 8 -63.563373795929124 -64.38702 0.10295577550886037 4.998863749425153e-15 0 7.971957873923833e-16 + 311 8 -88.81213089831415 -88.352871 0.05740748728926981 8.90407385212472e-15 0 1.61907524424502e-15 # Volume_BCC.xyz | config | # 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1.5249425619803067e-15 0 3.548232309820894e-16 + 363 4 -45.03333642217127 -45.016087 0.004312355542817059 1.160321249373725e-15 0 2.821816854255606e-16 diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index a71aeebfaf..5a942bc229 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,33 +1,33 @@ POD_coefficients: 32 --4.443926077098761418 -4.2507783817509592339 --2.3176356302127896214 --3.9221278398684784605 -0.83911958461214997129 --0.79841449734252079029 -0.26378941721655152497 --21.611634136626200586 --15.666044232814460457 --39.29944326792482201 -8.1344792452082685941 --42.618960929128391513 -2.8389668623167838568 -3.7860858047706988927 -5.3302522869881912015 -0.068458969304951933221 -2.9641410087664388229 -0.093199096723738703019 --0.18687412923621199434 --0.24053991546811676061 --0.16710193675730081186 -0.53880267211977672659 -0.022340165031980874916 --0.0016838394567211768457 -0.024818837996861804751 --0.005125945253867680157 -0.076934015079245715585 --0.058872357353699972249 --0.055300488883823724351 --0.12649098515466200565 -0.11729161170526267166 -0.0026962161198949207916 +-4.4439260803896987184 +4.2507755244306650866 +-2.3176366334713258688 +-3.9221278185076786649 +0.83911953210602274744 +-0.79841438376456475012 +0.26378937803540974949 +-21.611634406710084733 +-15.666049553223478696 +-39.299443249202859363 +8.1344747370954024746 +-42.618961248277116738 +2.8389669533324584094 +3.7860865055487393782 +5.330252432703556309 +0.068459525281683711317 +2.9641410561215795205 +0.093199094383860467405 +-0.18687413187911022794 +-0.2405399308482245313 +-0.16710194104424863637 +0.53880267501778345007 +0.022340163704736164946 +-0.001683837658076753124 +0.024818836454419485049 +-0.0051259426501361173359 +0.076934013891745103852 +-0.058872357623085493084 +-0.05530049448871528911 +-0.12649098519495807769 +0.11729160751350772851 +0.0026962156212313299029 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index 741050251d..00c01b01a6 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -1,4 +1,4 @@ -# DATE: 2022-11-28 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 +# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 # chemical element symbols species Ta