======================================================================================================= 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: 13.646349400000000 -1.3645399999999697E-003 0.25277677999999998 0.15912978000000000 11.428088790000000 8.8883396700000006 0.15952482000000001 -11.427310089999999 8.8861119899999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.649 14.479 14.477 104.247 88.713 88.723 In UNIT-cell, number of atoms: 6 12 total: 18 Inverse Matrix is: 7.3304014458702993E-002 -1.0380709357439180E-003 -1.0468949376247615E-003 1.3951001112599577E-006 4.3747835140992362E-002 -4.3758842072528996E-002 -1.3141706387862022E-003 5.6277219616887850E-002 5.6281211484524238E-002 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/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps ['Mn', 'O'] elements: ['Mn', '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 = 70275.416800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 33589.036100 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4431.198820 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 59523.085400 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 36868.652900 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 21173.959100 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 13424.915070 New scale = 1.06 ============================== Iteration 5 Current scale = 1.06 Pressure = -14024.849667 Step reduced to 0.005 New scale = 1.0550000000000002 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 24781.436300 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 9970.859790 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 112.672970 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 15251.829520 New scale = 1.0850000000000002 ============================== Iteration 2 Current scale = 1.0850000000000002 Pressure = 6406.835180 New scale = 1.0950000000000002 ============================== Iteration 3 Current scale = 1.0950000000000002 Pressure = 1497.407690 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 7595.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7591.2709208384076 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: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 9565.816720 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = -2876.743470 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 7619.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7622.3233204069074 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: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 1662.787910 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 7354.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7382.6014415204381 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: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 1091.294845 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 4861.426470 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1249.355743153757 STD_LMP = 34.837888703405945 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 = 1249.355743153757 STD_LMP = 34.837888703405945 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 === Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 5532.629150 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = -3711.687330 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: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 36.133250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -2583.790770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -3078.106661 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 7101.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1261.1180579039999 7099.9040198684006 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: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -3767.218550 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 622.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1251.2871450530001 618.16764842325733 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 duplicate(s) at 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: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -3152.784940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -4681.929860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -1640.734010 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/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 1249.68 K Uncertainty = 35.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.5718993030691 34.788485884586088 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 1249.5718993030691 34.788485884586088 possibilities: current fit 0 1249.5718993030691 34.788485884586088 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 -6.879309 0.128361 994.771114 12.191131 -3645.109634 -0.00000073 down 1.120e-06 P1 (1) 1125/1 -6.846696 0.145230 1125.500810 12.524018 -318.716818 0.00000031 up 2.560e-06 P1 (1) 1125/2 -6.846505 0.145620 1128.526485 12.470181 -4256.457100 0.00000015 up 2.500e-06 P1 (1) 1125/3 -6.842677 0.144685 1121.275745 12.602499 -5403.969061 0.00000080 up 5.390e-07 P1 (1) 1125/4 -6.840237 0.144858 1122.619840 12.482341 962.862537 -0.00000028 down 2.680e-06 P1 (1) 1250/1 -6.821158 0.162373 1258.359245 12.787354 684.489933 -0.00000208 down 5.610e-06 P1 (1) 1250/2 -6.813083 0.162663 1260.602160 12.796588 909.374587 0.00000005 up 1.050e-05 P1 (1) 1250/3 -6.821750 0.162026 1255.664210 12.931585 1072.443916 -0.00000074 down 1.840e-06 P1 (1) 1250/4 -6.824407 0.159418 1235.458965 12.690633 -2130.846581 -0.00000089 down 8.900e-07 P1 (1) 1375/1 -6.791215 0.177615 1376.475780 13.111439 5994.504964 0.00000082 up 1.460e-05 P1 (1) 1375/2 -6.783926 0.176836 1370.439985 13.367113 1812.336483 -0.00000190 down 9.170e-06 P1 (1) 1375/3 -6.780813 0.177498 1375.572170 13.215928 3114.667940 0.00000014 up 1.230e-05 P1 (1) 1375/4 -6.778827 0.176623 1368.787850 13.242658 2327.126349 0.00000132 up 3.160e-06 P1 (1) 1500/1 -6.767252 0.194742 1509.208435 13.494468 6009.861485 -0.00000091 down 1.260e-05 P1 (1) 2000/1 -6.586210 0.256585 1988.479165 14.591764 15390.596340 0.00000258 up 4.970e-05 P1 (1) 500/1 -7.001065 0.064924 503.150076 10.809248 1989.728887 -0.00000057 down 2.560e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/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 = 1249.36 K Uncertainty = 34.84 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ed496fb2-7ebb-4713-b6d8-094d76c23124/Mn6O12/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 44 Total wall time = 3:25:08 Total seconds = 12308 Total GPU hours = 3.42 ====================================