======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -6.4713784600000004 6.7252540800000000 6.4063393699999995 -9.0599298700000013 -2.2417513299999996 -6.4063373599999993 -2.5885514100000000 -8.9670054799999992 6.4063454000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.320 11.320 11.320 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002 5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002 5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps ['W'] elements: ['W'] counts: [91] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -10107.637600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23450.855730 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6540.227810 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -10107.633650 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1812.854202 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 13008.495030 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -60614.193800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -24711.556300 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 13008.478190 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = -6097.672850 Step reduced to 0.00125 New scale = 1.0 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 24679.774300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -53223.152500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -15048.190570 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 24679.750100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4631.240460 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 27551.877500 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -45390.136800 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -10248.726110 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 27551.827500 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = 8255.858688 New scale = 1.0075000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6627.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.2059286755293 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 72479.219100 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 4712.768080 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9750.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.5772291972480 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 62272.851800 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 4768.337240 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12752.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12785.089165394216 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 30885.165400 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -22490.284549 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 4344.000420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17714.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17725.994766705386 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -3288.908480 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16646.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16744.079179793815 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -8818.426760 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 18830.357600 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 7159.313170 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -11199.969137 Step reduced to 0.00125 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -29.495235 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -1177.222530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 5330.673930 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -47270.221370 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = -23155.477750 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = -2403.706910 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 18055.575530 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -29444.680776 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -5907.229520 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 18557.476740 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 7267.973760 New scale = 1.0375000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -3744.436000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 18.453640 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.16 K Uncertainty = 1148.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.1561966164236 1156.1251486288975 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 3 1 4 4400 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 4327.491150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 12380.980420 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -37744.857760 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -11748.904400 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 12693.561070 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = -1696.424820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -8740.656720 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 15700.050820 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = 5406.126740 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -9429.415230 Step reduced to 0.00125 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = -5528.374100 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4095.99 K Uncertainty = 155.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4096.1770968846722 155.90961085577922 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 3 1 4 4400 0 4 4 current fit 1 4096.1770968846722 155.90961085577922 possibilities: current fit 0 4096.1770968846722 155.90961085577922 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------ 1000/1 -12.268148 0.130100 1012.056164 16.111265 -2077.268882 -0.00000004 down 9.820e-09 P1 (1) 1500/1 -12.195847 0.191720 1491.407705 16.228482 -1571.719738 -0.00000093 down 2.240e-08 P1 (1) 2000/1 -12.124697 0.259449 2018.276255 16.400802 -10818.355370 0.00000067 up 1.110e-08 P1 (1) 2800/1 -11.998071 0.355809 2767.863475 16.506784 7784.672072 0.00000005 up 3.120e-08 P1 (1) 3600/1 -11.863325 0.459922 3577.769470 16.541986 43193.787750 -0.00002724 down 1.140e-08 P1 (1) 3600/2 -11.864486 0.460701 3583.826280 16.514667 46427.600150 -0.00001844 down 2.700e-08 P1 (1) 3600/3 -11.862344 0.467043 3633.166245 16.560169 39363.524050 -0.00004069 down 1.820e-07 P1 (1) 3600/4 -11.861458 0.468986 3648.275465 16.535620 43209.286150 -0.00002745 down 3.100e-08 P1 (1) 4000/1 -11.667323 0.525781 4090.090290 17.290347 -23054.521691 -0.00006729 down 2.040e-07 P1 (1) 4000/2 -11.147613 0.508771 3957.770645 18.165815 14866.591415 0.00004169 up 2.860e-05 P1 (1) 4000/3 -11.749704 0.504972 3928.217960 16.800886 31585.327550 -0.00003346 down 1.010e-08 P1 (1) 4000/4 -11.511071 0.527517 4103.598305 17.671938 -35395.283945 -0.00002547 down 1.420e-06 P1 (1) 4400/1 -10.983497 0.550957 4285.936460 18.923886 -12934.840196 0.00003299 up 7.520e-05 P1 (1) 4400/2 -11.003697 0.562210 4373.473575 18.886903 -15618.290655 0.00001765 up 6.270e-05 P1 (1) 4400/3 -11.010130 0.566297 4405.269175 18.864487 -16465.976579 0.00001728 up 6.510e-05 P1 (1) 4400/4 -11.027668 0.567876 4417.550860 18.850800 -19025.145750 0.00001818 up 5.190e-05 P1 (1) 500/1 -12.334852 0.065694 511.039329 15.997467 -1055.123702 -0.00000054 down 9.220e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4095.29 K Uncertainty = 154.45 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 73 Total wall time = 5:53:20 Total seconds = 21200 Total GPU hours = 5.89 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4095.2874157403107 STD_LMP = 154.44575481717123 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.78756735 PBE_energy_eV_per_atom = -12.51182259 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.02255538 PBE_energy_eV_per_atom = -11.90156582 DH_LMP_raw_PBE = 0.76501196 eV/atom DH_LMP_PBE = 0.62165808 eV/atom DH_PBE = 0.46690289 eV/atom Cp_solid_PBE = 1.75583572e-04 eV/atom/K Cp_liquid_PBE = 3.47060783e-04 eV/atom/K Cp_avg_PBE = 2.61322178e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.61025677 eV/atom MT_PBE = 3075.80899291 K