======================================================================================================= 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: -3.3938638800000009 11.686720119999999 -7.5652080100000001 -14.412697760000000 -3.8783020399999995 -3.7002797599999990 -5.1236775000000012 7.7714080799999996 11.320370600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.329 15.377 14.656 89.538 83.830 81.759 In UNIT-cell, number of atoms: 2 2 6 total: 10 Inverse Matrix is: -4.7671904024643693E-003 -6.0139825990511694E-002 -2.2843683925023700E-002 5.7315470969578987E-002 -2.4290507847974232E-002 3.0363121285623036E-002 -4.1504600600735998E-002 -1.0544321254327995E-002 5.7152910220371535E-002 In SUPER-cell, number of atoms: 68 68 204 total: 340 POSCAR_STRCT atoms = 340 Accepted radius = 14 with 340 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps ['Zn', 'C', 'O'] elements: ['Zn', 'C', 'O'] counts: [68, 68, 204] solid atom IDs: 1:340 liquid atom IDs: 341:680 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 = 39468.922400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 2231.071860 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 60564.373100 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 36798.782200 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 23215.259890 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = -872.118450 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 57891.681700 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 44427.525700 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 32821.149300 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 18775.009070 New scale = 1.08 ============================== Iteration 5 Current scale = 1.08 Pressure = 4974.766000 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 31620.344140 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 34828.275900 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 23145.608180 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 18421.088000 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 13038.863070 New scale = 1.1300000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/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 = 7618.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7581.9248277669449 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 39663.784300 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 20727.593500 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 14521.273720 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 244.924400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/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 = 7605.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7598.5091400436522 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 24901.949100 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 9348.927504 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = -6508.886288 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 4 Current scale = 1.0550000000000002 Pressure = 5270.964910 Step reduced to 0.0025 New scale = 1.0575 ============================== Iteration 5 Current scale = 1.0575 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1124.607838075181 STD_LMP = 38.181387886984 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 = 1124.607838075181 STD_LMP = 38.181387886984 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 = 8577.505400 New scale = 1.06 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3501.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3494.9019858238016 500 1 0 1 1000 1 0 1 1125 0 1 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2650.195660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 8141.178610 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -9056.149290 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -384.265726 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 2867.771900 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -55.848070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4442.555500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5967.787030 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = -589.962690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total ------------------------------------ 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1121.86 K Uncertainty = 2483.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1121.8595924219999 2471.4046723071306 500 1 0 1 1000 4 0 4 1125 2 2 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -1793.637200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -2023.895840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 934.852200 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1124.31 K Uncertainty = 38.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1124.5396462866654 38.348463235728275 500 1 0 1 1000 4 0 4 1125 2 2 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1124.5396462866654 38.348463235728275 possibilities: current fit 0 1124.5396462866654 38.348463235728275 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 -6.293088 0.130291 1009.462016 11.703315 1748.195482 0.00000096 up 1.220e-06 P1 (1) 1000/2 -6.291759 0.128912 998.777316 11.722273 -255.553381 0.00000123 up 1.580e-06 P1 (1) 1000/3 -6.288049 0.129343 1002.111844 11.940450 3518.097424 0.00000076 up 1.820e-06 P1 (1) 1000/4 -6.285828 0.128830 998.137571 11.992428 1692.853693 0.00000060 up 2.900e-07 P1 (1) 1125/1 -6.249023 0.143793 1114.068210 12.739442 12953.374220 0.00000140 up 8.500e-06 P1 (1) 1125/2 -6.241718 0.144281 1117.850495 12.799713 14796.622045 0.00000272 up 2.220e-06 P1 (1) 1125/3 -6.244810 0.144911 1122.731220 12.802750 8734.446855 0.00000108 up 1.850e-06 P1 (1) 1125/4 -6.244252 0.143607 1112.631370 12.970315 12264.290920 0.00000188 up 1.360e-05 P1 (1) 1250/1 -6.220317 0.160814 1245.944175 13.250644 17594.359985 0.00000049 up 1.220e-05 P1 (1) 1250/2 -6.218907 0.161558 1251.705855 13.454408 17121.498180 -0.00000071 down 1.200e-05 P1 (1) 1250/3 -6.218223 0.160858 1246.286335 13.294891 18474.565140 0.00000028 up 5.090e-06 P1 (1) 1250/4 -6.217129 0.161340 1250.021960 13.384609 11840.517505 0.00000033 up 1.700e-05 P1 (1) 1500/1 -6.161562 0.194021 1503.224095 13.925587 17125.964620 -0.00000101 down 1.800e-05 P1 (1) 2000/1 -6.056457 0.257067 1991.685680 15.591304 16221.707570 0.00000014 up 4.060e-05 P1 (1) 500/1 -6.412118 0.064769 501.813893 9.983216 1562.628805 -0.00000033 down 9.580e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1124.61 K Uncertainty = 38.18 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f936c14f-afa1-4bf7-b63e-c67f015105b0/Zn2C2O6/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 52 Total wall time = 4:12:45 Total seconds = 15165 Total GPU hours = 4.21 ====================================