======================================================================================================= 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 = 11 *** Generate a supercell from the current unitcell *** The supercell is: 6.8687330800000002 2.7753876100000001 -8.4978502599999999 7.8499806700000008 -2.7753876100000001 6.7982802299999996 -0.98124756999999985 -11.101550440000000 -5.0987101800000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.274 10.749 12.256 95.032 87.604 95.471 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 6.0890267440713533E-002 7.3709270902046709E-002 -3.2047508653332939E-003 2.2661008480722791E-002 -2.9459310806008242E-002 -7.7047428306992641E-002 -6.1058727529569465E-002 4.9957140706011371E-002 -2.7753967058895213E-002 In SUPER-cell, number of atoms: 53 53 total: 106 POSCAR_STRCT atoms = 106 Accepted radius = 11 with 106 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps ['Ca', 'O'] elements: ['Ca', 'O'] counts: [53, 53] 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 = 14023.892500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11541.426580 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 754.855815 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 20858.844900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5716.673290 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 7534.186910 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 900.427770 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 21111.760600 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -2224.023976 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 22929.358100 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 231.214829 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6620.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.5773596515783 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 42943.183000 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 12637.501520 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = -3736.646780 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9738.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.8647958376441 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 34443.023200 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 39080.144600 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 19215.136470 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = 19048.998400 New scale = 1.0925000000000002 ============================== Iteration 5 Current scale = 1.0925000000000002 Pressure = 2182.278759 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14261.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14282.998342550853 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 38878.693800 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 15859.008960 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 3235.658399 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13793.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13772.291805365057 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 4222.079714 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 8486.233825 New scale = 1.0825000000000002 ============================== Iteration 2 Current scale = 1.0825000000000002 Pressure = 8364.295440 New scale = 1.0925000000000002 ============================== Iteration 3 Current scale = 1.0925000000000002 Pressure = -11936.712884 Step reduced to 0.005 New scale = 1.0875000000000004 ============================== Iteration 4 Current scale = 1.0875000000000004 Pressure = -9975.921599 New scale = 1.0825000000000005 ============================== Iteration 5 Current scale = 1.0825000000000005 Pressure = -1371.183693 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = -950.750465 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = 11923.145000 New scale = 1.1025000000000003 ============================== Iteration 2 Current scale = 1.1025000000000003 Pressure = 7451.950670 New scale = 1.1125000000000003 ============================== Iteration 3 Current scale = 1.1125000000000003 Pressure = 3636.358410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.1125000000000003 ============================== Iteration 1 Current scale = 1.1125000000000003 Pressure = 1976.645803 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.1125000000000003 ============================== Iteration 1 Current scale = 1.1125000000000003 Pressure = 6779.378160 New scale = 1.1225000000000003 ============================== Iteration 2 Current scale = 1.1225000000000003 Pressure = -26.875920 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.41 K Uncertainty = 107.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.8162468588203 107.29893005542345 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.8162468588203 107.29893005542345 possibilities: current fit 0 3398.8162468588203 107.29893005542345 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 -6.304973 0.128350 997.665228 14.851835 901.964130 0.00000018 up 1.250e-08 P1 (1) 1500/1 -6.225059 0.189644 1474.104550 15.317046 -956.327324 0.00000123 up 5.850e-08 P1 (1) 2000/1 -6.142615 0.256716 1995.450340 15.845310 -1524.077841 0.00000139 up 1.370e-07 P1 (1) 2800/1 -5.973560 0.356043 2767.525585 17.049497 -4649.793550 -0.00000156 down 2.990e-07 P1 (1) 3200/1 -5.865823 0.408016 3171.512780 17.805316 -2156.784857 0.00000311 up 6.120e-07 P1 (1) 3200/2 -5.870586 0.409634 3184.084895 17.754450 -3719.273193 0.00000067 up 8.070e-08 P1 (1) 3200/3 -5.830955 0.408169 3172.699990 18.303839 -10892.657560 -0.00000861 down 1.490e-07 P1 (1) 3200/4 -5.860716 0.406763 3161.770430 17.777251 29.591975 -0.00000365 down 7.840e-07 P1 (1) 3600/1 -5.522560 0.462149 3592.287355 20.737185 17828.487485 0.00000931 up 2.820e-04 P1 (1) 3600/2 -5.513572 0.459142 3568.910705 21.279452 12944.415140 0.00000685 up 1.680e-04 P1 (1) 3600/3 -5.502827 0.459894 3574.759060 21.216542 12156.618087 0.00000909 up 1.440e-04 P1 (1) 3600/4 -5.509458 0.459213 3569.460550 21.460289 9180.821381 0.00000545 up 2.590e-04 P1 (1) 500/1 -6.375646 0.064180 498.868320 14.498674 -13.349347 0.00000007 up 2.050e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.24 K Uncertainty = 107.93 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3e78d581-4b15-478a-abc3-c6ef9a020054/CaO/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 48 Total wall time = 13:35:16 Total seconds = 48916 Total GPU hours = 13.59 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3399.2385969144116 STD_LMP = 107.93029271321804 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.85940283 PBE_energy_eV_per_atom = -5.82721886 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.50399340 PBE_energy_eV_per_atom = -5.48916064 DH_LMP_raw_PBE = 0.35540943 eV/atom DH_LMP_PBE = 0.27925367 eV/atom DH_PBE = 0.26190245 eV/atom Cp_solid_PBE = 1.90389415e-04 eV/atom/K Cp_liquid_PBE = 1.90389415e-04 eV/atom/K Cp_avg_PBE = 1.90389415e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.33805822 eV/atom MT_PBE = 3188.02947028 K