======================================================================================================= 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 1.1555999999999998E-004 -13.227575309999999 0.0000000000000000 13.227575309999999 -1.1555999999999998E-004 14.569442700000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.228 13.228 14.569 90.000 90.000 89.999 In UNIT-cell, number of atoms: 2 4 total: 6 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.8636805167571716E-002 -6.6046080197485061E-007 7.5599645183673722E-002 0.0000000000000000 -7.5599645183673722E-002 6.6046080197485061E-007 0.0000000000000000 In SUPER-cell, number of atoms: 90 180 total: 270 POSCAR_STRCT atoms = 270 Accepted radius = 14 with 270 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps ['Cr', 'O'] elements: ['Cr', 'O'] counts: [90, 180] solid atom IDs: 1:270 liquid atom IDs: 271:540 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 = 36013.482200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11819.080850 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 11491.477010 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -361.643770 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 = 85355.474400 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 39067.558800 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 25135.475600 New scale = 1.0375 ============================== Iteration 4 Current scale = 1.0375 Pressure = 7202.678190 New scale = 1.0475 ============================== Iteration 5 Current scale = 1.0475 Pressure = -20662.524087 Step reduced to 0.005 New scale = 1.0425000000000002 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 24855.872390 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = 9785.217680 New scale = 1.0625000000000002 ============================== Iteration 3 Current scale = 1.0625000000000002 Pressure = -2250.491530 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 14338.715084 New scale = 1.0725000000000002 ============================== Iteration 2 Current scale = 1.0725000000000002 Pressure = 12131.885000 New scale = 1.0825000000000002 ============================== Iteration 3 Current scale = 1.0825000000000002 Pressure = 2123.482810 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7254.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7246.3682705924466 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = -10835.175040 Step reduced to 0.005 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = -5519.535640 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = -2505.685050 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/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 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7277.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7273.7083903341409 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1560.26 STD_LMP = 7000.555106837195 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 = 1560.26 STD_LMP = 7000.555106837195 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 = 2714.871340 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/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 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7306.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7295.9885248601422 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -2250.725358 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -4677.456200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -3031.979362 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 4525.089620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 685.583650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 4065.652900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8c9d57ed-c0b7-4d15-81a1-6e6de7008ad4/Cr2O4/Dir_lammps/summary.oummary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1560.26 K Uncertainty = 6973.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1560.2600000000000 7000.5551068371951 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 1 3 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.042500000Pressure = 11497.698970 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = 285.387160 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -5318.026910 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = -1717.586570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 3246.220670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006