======================================================================================================= 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: 5.6758074699999996 8.0268046500000008 6.5538585600000001 2.8379037499999997 -8.0268046500000008 8.1923232000000006 10.405647049999999 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302555E-002 7.2076248275233804E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -4677.410851 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 16660.487610 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -42404.955300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13254.877520 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 16660.591870 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1734.727239 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 24526.979400 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -32667.589700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -4018.511743 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 61847.929200 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -2179.891930 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/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 = 6627.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.5246956867204 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 90071.857400 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 52359.070241 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 12890.385710 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = -17496.372160 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = -3332.897434 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/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 = 9736.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.2288949982139 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 36500.338600 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -8058.211983 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 4358.051107 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12756.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12755.090535160160 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 32445.915100 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 11269.722440 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -17270.595420 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = -13416.758251 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = 9422.527230 Step reduced to 0.0025 New scale = 1.0600000000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17721.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17718.710251673310 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -15038.957560 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = 2178.119662 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16713.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16712.620140329498 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 3192.564790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -1521.509700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 2782.794788 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = 2087.258580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = 3332.396487 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = 964.203933 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.70 K Uncertainty = 106.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4198.8481949671850 106.19338890125859 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 4 4 current fit 1 4198.8481949671850 106.19338890125859 possibilities: current fit 0 4198.8481949671850 106.19338890125859 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 -9.858949 0.127836 992.740791 12.738689 501.636102 0.00000057 up 2.160e-10 P1 (1) 1500/1 -9.793090 0.194335 1509.160490 12.898582 -2026.312635 -0.00000008 down 5.090e-09 2000/1 -9.646881 0.257770 2001.780760 13.177548 5802.370494 -0.00000376 down 1.610e-08 P1 (1) 2800/1 -9.576131 0.361042 2803.764300 13.175612 34262.711100 -0.00002795 down 5.770e-08 P1 (1) 3600/1 -9.206644 0.470989 3657.586200 14.502126 -33298.452350 -0.00004547 down 8.400e-07 P1 (1) 4000/1 -9.299806 0.510761 3966.441990 14.162325 -19591.474850 -0.00004013 down 5.250e-09 P1 (1) 4000/2 -9.259209 0.521789 4052.083165 14.382276 -30125.847850 -0.00004734 down 3.200e-07 P1 (1) 4000/3 -9.149588 0.520488 4041.983625 14.707192 -37049.318000 -0.00004683 down 1.030e-06 P1 (1) 4000/4 -9.251526 0.516001 4007.135095 14.316321 -22948.182585 -0.00004866 down 6.710e-08 P1 (1) 4400/1 -8.851931 0.564666 4385.058795 15.236695 -17479.316460 -0.00001944 down 6.130e-06 P1 (1) 4400/2 -8.908773 0.567737 4408.904900 15.152293 -23391.797710 -0.00002342 down 5.390e-06 P1 (1) 4400/3 -8.571715 0.564662 4385.026555 15.633003 4741.339215 0.00001804 up 4.350e-05 P1 (1) 4400/4 -8.687940 0.562483 4368.103740 15.492846 -7394.945810 0.00000434 up 1.270e-05 P1 (1) 500/1 -9.927358 0.065804 511.021311 12.584615 1154.805735 -0.00000023 down 8.840e-09 ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.38 K Uncertainty = 106.69 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 46 Total wall time = 10:39:14 Total seconds = 38354 Total GPU hours = 10.65 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4198.380669536367 STD_LMP = 106.69439910877026 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.28378892 PBE_energy_eV_per_atom = -11.29354470 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.74775511 PBE_energy_eV_per_atom = -10.85396808 DH_LMP_raw_PBE = 0.53603381 eV/atom DH_LMP_PBE = 0.45601668 eV/atom DH_PBE = 0.35955950 eV/atom Cp_solid_PBE = 2.00042810e-04 eV/atom/K Cp_liquid_PBE = 2.00042810e-04 eV/atom/K Cp_avg_PBE = 2.00042810e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.43957663 eV/atom MT_PBE = 3310.33428722 K