======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -3.5640441700000003 -10.583995980000001 -9.4243679500000006 13.456859370000000 0.0000000000000000 -5.0890248299999996 5.4110780100000007 -10.573333140000001 7.5296572500000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.613 14.387 14.063 80.183 83.950 90.000 In UNIT-cell, number of atoms: 4 10 total: 14 Inverse Matrix is: -1.8576303258025648E-002 6.1914449497798917E-002 1.8595036816006758E-002 -4.4487690580553158E-002 8.3408248612926034E-003 -5.0045000448736596E-002 -4.9121139885993433E-002 -3.2781518210268382E-002 4.9170676853029921E-002 In SUPER-cell, number of atoms: 72 180 total: 252 POSCAR_STRCT atoms = 252 Accepted radius = 14 with 252 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps ['Sb', 'O'] elements: ['Sb', 'O'] counts: [72, 180] solid atom IDs: 1:252 liquid atom IDs: 253:504 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 = 29148.237700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -5124.183135 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 10723.079590 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 2586.204990 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 73292.692700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 43886.752630 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 25801.816800 New scale = 1.0375 ============================== Iteration 4 Current scale = 1.0375 Pressure = 13002.821770 New scale = 1.0475 ============================== Iteration 5 Current scale = 1.0475 Pressure = 1960.523230 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 31751.327400 New scale = 1.0575 ============================== Iteration 2 Current scale = 1.0575 Pressure = 13504.790230 New scale = 1.0675000000000001 ============================== Iteration 3 Current scale = 1.0675000000000001 Pressure = 14560.894800 New scale = 1.0775000000000001 ============================== Iteration 4 Current scale = 1.0775000000000001 Pressure = 10395.800300 New scale = 1.0875000000000001 ============================== Iteration 5 Current scale = 1.0875000000000001 Pressure = 3010.502960 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = 16534.164690 New scale = 1.0975000000000001 ============================== Iteration 2 Current scale = 1.0975000000000001 Pressure = 13208.077700 New scale = 1.1075000000000002 ============================== Iteration 3 Current scale = 1.1075000000000002 Pressure = 14773.458700 New scale = 1.1175000000000002 ============================== Iteration 4 Current scale = 1.1175000000000002 Pressure = 6399.550600 New scale = 1.1275000000000002 ============================== Iteration 5 Current scale = 1.1275000000000002 Pressure = 1712.371810 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7609.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7601.9861638270104 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 20238.204800 New scale = 1.0575 ============================== Iteration 2 Current scale = 1.0575 Pressure = 10039.155310 New scale = 1.0675000000000001 ============================== Iteration 3 Current scale = 1.0675000000000001 Pressure = 6090.042580 New scale = 1.0775000000000001 ============================== Iteration 4 Current scale = 1.0775000000000001 Pressure = -3763.351773 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7628.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7605.5250770577895 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 11150.677130 New scale = 1.0575 ============================== Iteration 2 Current scale = 1.0575 Pressure = 5584.537581 New scale = 1.0675000000000001 ============================== Iteration 3 Current scale = 1.0675000000000001 Pressure = -6829.265880 Step reduced to 0.005 New scale = 1.0625000000000002 ============================== Iteration 4 Current scale = 1.0625000000000002 Pressure = -287.824460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7379.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7380.3237763264106 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1249.5278194620403 STD_LMP = 34.82334353352167 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 1249.5278194620403 STD_LMP = 34.82334353352167 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Pressure = -4675.783170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -2540.212670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 899.299240 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0775000000000001 ============================== Iteration 1 Current scale = 1.0775000000000001 Pressure = 3652.417827 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0775000000000001 ============================== Iteration 1 Current scale = 1.0775000000000001 Pressure = -706.409850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0775000000000001 ============================== Iteration 1 Current scale = 1.0775000000000001 Pressure = -6895.368880 Step reduced to 0.005 New scale = 1.0725000000000002 ============================== Iteration 2 Current scale = 1.0725000000000002 Pressure = -1645.730900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1261.12 K Uncertainty = 7095.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1261.1180579039999 7084.4971088961947 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = -403.465120 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1251.29 K Uncertainty = 624.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1251.2871450530001 620.65431719326614 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplict 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = 429.123770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = 6663.490370 New scale = 1.0975000000000001 ============================== Iteration 2 Current scale = 1.0975000000000001 Pressure = -980.473650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0975000000000001 ============================== Iteration 1 Current scale = 1.0975000000000001 Pressure = -4120.064420 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.56 K Uncertainty = 34.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.4720264970961 35.111526623668396 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.4720264970961 35.111526623668396 possibilities: current fit 0 1249.4720264970961 35.111526623668396 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 -5.722607 0.128762 998.129600 14.657558 -2187.832259 -0.00000102 down 2.360e-07 P1 (1) 1125/1 -5.696488 0.146405 1134.893595 15.183354 466.282662 0.00000084 up 6.690e-07 P1 (1) 1125/2 -5.707426 0.146013 1131.854700 14.896827 -3940.722190 0.00000022 up 1.570e-07 P1 (1) 1125/3 -5.687906 0.144846 1122.804335 15.321801 2579.918815 -0.00000020 down 2.030e-07 P1 (1) 1125/4 -5.703425 0.145269 1126.083140 14.744346 -1560.042406 -0.00000163 down 1.010e-06 P1 (1) 1250/1 -5.649018 0.162730 1261.435480 16.312019 942.146441 -0.00000177 down 3.010e-06 P1 (1) 1250/2 -5.653090 0.162166 1257.064410 16.071702 6927.317080 -0.00000174 down 7.270e-06 P1 (1) 1250/3 -5.646737 0.162265 1257.833390 15.938079 2712.931927 -0.00000116 down 2.700e-06 1250/4 -5.665992 0.161400 1251.130610 15.936169 -33.257391 -0.00000088 down 9.830e-07 P1 (1) 1375/1 -5.616310 0.176491 1368.104455 16.934977 7954.486487 -0.00000019 down 8.190e-06 P1 (1) 1375/2 -5.623001 0.176302 1366.644860 16.442413 4420.885381 -0.00000118 down 3.900e-06 P1 (1) 1375/3 -5.603002 0.177102 1372.841770 17.403490 10017.105525 -0.00000078 down 5.850e-06 P1 (1) 1375/4 -5.631769 0.176866 1371.017095 16.764874 5425.960949 -0.00000068 down 6.950e-06 P1 (1) 1500/1 -5.592950 0.193320 1498.561920 17.043946 9794.028570 0.00000039 up 4.510e-06 P1 (1) 2000/1 -5.442971 0.260637 2020.387635 18.998459 13669.666580 0.00000220 up 3.240e-05 P1 (1) 500/1 -5.910868 0.064225 497.854970 12.257511 -807.384537 0.00000016 up 4.090e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.53 K Uncertainty = 34.82 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 55 Total wall time = 2:58:54 Total seconds = 10734 Total GPU hours = 2.98 ====================================