==================================================================================================== 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) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: -5.8419183200000004 8.2617242399999995 -10.118499800000000 -11.683840640000000 -8.2617242399999995 -3.9999999756901161E-008 -5.8419183200000004 8.2617242399999995 10.118499800000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.310 14.310 14.310 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -2.8529434825881141E-002 -5.7058869877324843E-002 -2.8529435051443706E-002 4.0346707581641453E-002 -4.0346693689069457E-002 4.0346707422144711E-002 -4.9414439875761024E-002 0.0000000000000000 4.9414439875761024E-002 In SUPER-cell, number of atoms: 256 total: 256 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [256] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 48930.656600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 15128.497760 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -14178.272850 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -109.319227 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 40940.485300 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 12840.191147 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -12235.133851 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 326.927924 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 33058.837400 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 10792.809951 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -9666.722860 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -401.769559 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 29236.987530 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 11121.134230 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -1961.108881 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/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 = 7599.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7603.9534223331093 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 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 21730.018930 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -1534.991718 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/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 = 7610.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7622.0046641289782 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 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 8745.751620 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -13744.903317 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -2587.248370 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/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 = 7353.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7404.6863334841291 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 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -512.370937 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -1017.779948 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 556.922051 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -4197.093255 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1771.837590 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [256] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1195.47 K Uncertainty = 50.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1195.2951718386203 51.218742456768446 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 2 2 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1664.955070 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1771.841540 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.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 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.15 K Uncertainty = 33.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1187.0048483563996 33.749755151416394 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1187.0048483563996 33.749755151416394 possibilities: current fit 0 1187.0048483563996 33.749755151416394 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 -3.955583 0.128796 998.361506 12.664733 12450.692350 -0.00000342 down 1.130e-07 1125/1 -3.941759 0.145799 1130.158315 12.788694 8343.165120 -0.00000939 down 6.760e-08 P1 (1) 1125/2 -3.923115 0.145162 1125.221675 12.919129 5165.920619 -0.00001000 down 3.220e-07 1125/3 -3.934235 0.145632 1128.862635 12.816902 9157.287000 -0.00000798 down 6.480e-07 P1 (1) 1125/4 -3.943794 0.144860 1122.877145 12.719914 13541.089065 -0.00000775 down 2.550e-08 P1 (1) 1250/1 -3.829359 0.161486 1251.751885 13.472642 1546.815652 -0.00000048 down 8.890e-06 P1 (1) 1250/2 -3.879662 0.163321 1265.978880 13.281031 -5685.012747 -0.00000787 down 4.080e-06 P1 (1) 1250/3 -3.828192 0.161566 1252.372195 13.449214 3626.566815 0.00000129 up 1.000e-05 P1 (1) 1250/4 -3.837567 0.161473 1251.655650 13.373724 5678.288587 0.00000032 up 1.030e-05 P1 (1) 1500/1 -3.735488 0.192926 1495.459435 14.172522 -4692.506642 0.00000404 up 3.290e-05 P1 (1) 2000/1 -3.633206 0.255723 1982.234405 14.912873 -968.376699 0.00000433 up 1.070e-04 P1 (1) 500/1 -4.031767 0.064179 497.478342 12.479602 -8505.120510 0.00000090 up 2.850e-08 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.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 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.03 K Uncertainty = 33.71 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 38 Total wall time = 29:03:35 Total seconds = 104615 Total GPU hours = 29.06 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1187.0289730767531 STD_LMP = 33.70549707308949 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.93680752 PBE_energy_eV_per_atom = -3.56927736 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.84848716 PBE_energy_eV_per_atom = -3.48114102 DH_LMP_raw_PBE = 0.08832036 eV/atom DH_LMP_PBE = 0.06232142 eV/atom DH_PBE = 0.06213739 eV/atom Cp_solid_PBE = 1.44384821e-04 eV/atom/K Cp_liquid_PBE = 2.71598214e-04 eV/atom/K Cp_avg_PBE = 2.07991518e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.08813633 eV/atom MT_PBE = 1183.52382164 K