======================================================================================================= 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: 11.170910420000000 -2.7197141800000000 -7.4600019400000006 -3.6232091299999993 11.204040249999998 -8.9396301400000002 7.2545586899999996 8.3038847199999992 7.7989785200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.705 14.784 13.506 90.852 89.915 91.204 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 5.9075799751232130E-002 -1.4890517244374181E-002 3.9439762938755479E-002 -1.3377098111015845E-002 5.1628708608599284E-002 4.6384072065243108E-002 -4.0708789623900073E-002 -4.1120091872558509E-002 4.2148332236611963E-002 In SUPER-cell, number of atoms: 65 195 total: 260 POSCAR_STRCT atoms = 260 Accepted radius = 14 with 260 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps ['Li', 'N'] elements: ['Li', 'N'] counts: [65, 195] solid atom IDs: 1:260 liquid atom IDs: 261:520 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 = 55356.368400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 40975.499700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 29950.681300 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 21152.364583 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 14161.462079 New scale = 1.05 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 29177.065300 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 22370.391970 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 16960.144250 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 9793.227310 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 2535.622500 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 19814.493610 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 18507.406300 New scale = 1.11 ============================== Iteration 3 Current scale = 1.11 Pressure = 16202.341880 New scale = 1.12 ============================== Iteration 4 Current scale = 1.12 Pressure = 9604.486700 New scale = 1.1300000000000001 ============================== Iteration 5 Current scale = 1.1300000000000001 Pressure = -4432.751850 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1300000000000001 ============================== Iteration 1 Current scale = 1.1300000000000001 Pressure = 5465.688356 New scale = 1.1400000000000001 ============================== Iteration 2 Current scale = 1.1400000000000001 Pressure = 5854.876100 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = -6882.239160 Step reduced to 0.005 New scale = 1.145 ============================== Iteration 4 Current scale = 1.145 Pressure = -2455.065620 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8259.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8264.1680693424260 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 20075.832050 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 13749.989200 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 10712.108890 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 5302.298670 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = -196.719760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3018.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3018.5606114456882 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -6110.608788 Step reduced to 0.005 New scale = 1.0850000000000002 ============================== Iteration 2 Current scale = 1.0850000000000002 Pressure = -3011.870800 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 604.7048837999996 STD_LMP = 1269.22645270843 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 = 604.7048837999996 STD_LMP = 1269.22645270843 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! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2220.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2214.6285863268918 500 1 0 1 625 0 1 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 9301.928340 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 4218.073040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5135.098360 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = -1105.171380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 190.440910 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -3946.594910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -2591.352330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -1292.747010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50---- 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 593.57 K Uncertainty = 1902.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 593.56845543999998 1905.0872335715255 500 3 1 4 625 2 2 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 300.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current sPressure = 1383.275490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = -1534.705430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 3363.478560 Converged! Now running full trajectory... Completed! ============================== 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -12447.905232 Step reduced to 0.005 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = -9550.640350 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -7666.241500 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = -5102.402760 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -4613.305970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/50950337-70be-49b8-8f7e-4026bf599102/LiN3/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 604.70 K Uncertainty = 1266.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 604.70488379999961 1269.2264527084301 300 1 0 1 500 3 1 4 625 2 2 4 750 1 3 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005