======================================================================================================= 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: 0.0000000000000000 9.6572249400000008 -9.6572249400000008 0.0000000000000000 9.6572249400000008 9.6572249400000008 14.485837410000002 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.657 13.657 14.486 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.9032943812393638E-002 5.1774707859295235E-002 5.1774707859295235E-002 -0.0000000000000000 -5.1774707859295235E-002 5.1774707859295235E-002 0.0000000000000000 In SUPER-cell, number of atoms: 96 192 total: 288 POSCAR_STRCT atoms = 288 Accepted radius = 14 with 288 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [96, 192] solid atom IDs: 1:288 liquid atom IDs: 289:576 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 = 57768.344300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 24046.479400 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -8308.490870 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 6828.762209 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 5 Current scale = 1.0175 Pressure = 452.134131 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 63647.427700 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 36020.719740 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = 7257.392020 New scale = 1.0475 ============================== Iteration 4 Current scale = 1.0475 Pressure = 3720.741468 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 = 23418.048000 New scale = 1.0575 ============================== Iteration 2 Current scale = 1.0575 Pressure = 12631.176100 New scale = 1.0675000000000001 ============================== Iteration 3 Current scale = 1.0675000000000001 Pressure = -2833.199150 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = 16338.728000 New scale = 1.0775000000000001 ============================== Iteration 2 Current scale = 1.0775000000000001 Pressure = 10883.368020 New scale = 1.0875000000000001 ============================== Iteration 3 Current scale = 1.0875000000000001 Pressure = -3024.508520 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/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 = 7585.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7607.2004694425368 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 = 17467.062300 New scale = 1.0575 ============================== Iteration 2 Current scale = 1.0575 Pressure = -2359.685400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7349.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7342.1805685417094 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -2982.403420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/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 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7336.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7349.5100830350502 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0575 ============================== Iteration 1 Current scale = 1.0575 Pressure = -1629.906967 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0575 ============================== Iteration 1 Current scale = 1.0575 Pressure = -4824.151800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0575 ============================== Iteration 1 Current scale = 1.0575 Pressure = 1164.562373 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -7321.264981 Step reduced to 0.005 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1249.4763017515504 STD_LMP = 34.882350832950046 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 = 1249.4763017515504 STD_LMP = 34.882350832950046 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 = 2805.874320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 2088.537620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 3122.651450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1139.66 K Uncertainty = 228.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1140.6696258776813 228.01043070989635 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive tem5 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 125.487960 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1217.06 K Uncertainty = 100.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1216.3834332764793 100.74320576064615 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 2 2 4 1375 0 4 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: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 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: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 6368.037660 New scale = 1.0575 ============================== Iteration 2 Current scale = 1.0575 Pressure = -10033.787768 Step reduced to 0.005 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = -3765.668750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -673.387700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 1419.523112 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/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 = 34.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.5479972319647 35.016926933194334 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 1249.5479972319647 35.016926933194334 possibilities: current fit 0 1249.5479972319647 35.016926933194334 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 -5.246812 0.128278 994.124547 11.351509 -4968.422854 -0.00000031 down 1.230e-07 P1 (1) 1125/1 -5.216997 0.145525 1127.786680 11.749339 -1829.045362 0.00000065 up 1.560e-06 P1 (1) 1125/2 -5.205495 0.144229 1117.747780 11.729830 -5036.831969 0.00000062 up 2.080e-07 P1 (1) 1125/3 -5.211255 0.145288 1125.950950 11.625398 -1267.137289 0.00000091 up 1.700e-06 P1 (1) 1125/4 -5.193609 0.144643 1120.955780 11.803767 453.581146 0.00000199 up 2.960e-06 P1 (1) 1250/1 -5.173443 0.159703 1237.666480 12.036475 -1983.945988 0.00000106 up 2.270e-06 P1 (1) 1250/2 -5.176450 0.160790 1246.087800 11.861971 2158.905773 0.00000222 up 6.140e-06 P1 (1) 1250/3 -5.178928 0.160796 1246.135610 11.788313 -1881.540761 0.00000035 up 7.280e-07 P1 (1) 1250/4 -5.163995 0.159882 1239.051370 12.052422 -3614.051101 0.00000368 up 5.440e-06 P1 (1) 1375/1 -5.131541 0.177239 1373.567205 12.390173 3174.860504 0.00000126 up 4.230e-06 P1 (1) 1375/2 -5.135024 0.178373 1382.353530 12.429356 4691.558168 0.00000287 up 3.510e-06 P1 (1) 1375/3 -5.137623 0.176516 1367.960320 12.235124 -804.028188 0.00000126 up 3.240e-06 P1 (1) 1375/4 -5.129459 0.176184 1365.391640 12.426493 4587.625136 0.00000380 up 6.810e-06 P1 (1) 1500/1 -5.104061 0.193048 1496.078240 12.415036 8159.122515 0.00000361 up 7.630e-06 P1 (1) 2000/1 -4.983706 0.258034 1999.711800 13.730067 18068.240200 0.00000063 up 6.810e-05 P1 (1) 500/1 -5.387782 0.064496 499.833704 10.219491 -1015.280805 -0.00000062 down 4.220e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/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 = 1249.48 K Uncertainty = 34.88 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a9964e5a-2678-42ad-beae-f8e8d7e72b4a/Mg4O8/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 47 Total wall time = 3:48:43 Total seconds = 13723 Total GPU hours = 3.81 ====================================