======================================================================================================= 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: -5.1365851399999993 -7.2642264000000001 5.9312104000000003 -2.5682911000000002 7.2642264000000001 7.4140189700000008 -9.4170705600000009 2.4214088000000000 -4.4484137700000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.693 10.693 10.693 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002 -6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002 5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-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/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] 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 = 36523.727500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3735.130725 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 = 26635.798400 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -11518.616510 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 7332.415530 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = -2041.647459 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 31331.226200 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -2166.266480 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 24871.468390 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -2797.250510 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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 = 6615.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.0174163422162 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 125443.996700 New scale = 1.0475 ============================== Iteration 2 Current scale = 1.0475 Pressure = 82897.815100 New scale = 1.0575 ============================== Iteration 3 Current scale = 1.0575 Pressure = 59887.511100 New scale = 1.0675000000000001 ============================== Iteration 4 Current scale = 1.0675000000000001 Pressure = 38802.608300 New scale = 1.0775000000000001 ============================== Iteration 5 Current scale = 1.0775000000000001 Pressure = 21209.621300 New scale = 1.0875000000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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 = 9713.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9715.8625525016105 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: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = 51868.601100 New scale = 1.0975000000000001 ============================== Iteration 2 Current scale = 1.0975000000000001 Pressure = 44682.701500 New scale = 1.1075000000000002 ============================== Iteration 3 Current scale = 1.1075000000000002 Pressure = 22216.900410 New scale = 1.1175000000000002 ============================== Iteration 4 Current scale = 1.1175000000000002 Pressure = 20968.103340 New scale = 1.1275000000000002 ============================== Iteration 5 Current scale = 1.1275000000000002 Pressure = 8444.283500 New scale = 1.1375000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/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 = 14274.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14264.617864017566 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: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = 38771.424000 New scale = 1.0975000000000001 ============================== Iteration 2 Current scale = 1.0975000000000001 Pressure = 20206.492500 New scale = 1.1075000000000002 ============================== Iteration 3 Current scale = 1.1075000000000002 Pressure = 14058.725600 New scale = 1.1175000000000002 ============================== Iteration 4 Current scale = 1.1175000000000002 Pressure = 9997.936630 New scale = 1.1275000000000002 ============================== Iteration 5 Current scale = 1.1275000000000002 Pressure = 7450.672564 New scale = 1.1375000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 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 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14402.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14366.392712046583 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = 2982.517400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0875000000000001 ============================== Iteration 1 Current scale = 1.0875000000000001 Pressure = 10289.781930 New scale = 1.0975000000000001 ============================== Iteration 2 Current scale = 1.0975000000000001 Pressure = -8676.960960 Step reduced to 0.005 New scale = 1.0925000000000002 ============================== Iteration 3 Current scale = 1.0925000000000002 Pressure = 908.428180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = 10481.335300 New scale = 1.1025000000000003 ============================== Iteration 2 Current scale = 1.1025000000000003 Pressure = -16492.585320 Step reduced to 0.005 New scale = 1.0975000000000004 ============================== Iteration 3 Current scale = 1.0975000000000004 Pressure = 5623.716829 Step reduced to 0.0025 New scale = 1.1000000000000003 ============================== Iteration 4 Current scale = 1.1000000000000003 Pressure = -5604.056230 Step reduced to 0.00125 New scale = 1.0987500000000003 ============================== Iteration 5 Current scale = 1.0987500000000003 Pressure = 4166.331899 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2997.4648677920054 STD_LMP = 106.71766734311477 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A MT_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2997.4648677920054 STD_LMP = 106.71766734311477 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.1375000000000002 ============================== Iteration 1 Current scale = 1.1375000000000002 Pressure = -7148.478020 Step reduced to 0.005 New scale = 1.1325000000000003 ============================== Iteration 2 Current scale = 1.1325000000000003 Pressure = -3821.038250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1325000000000003 ============================== Iteration 1 Current scale = 1.1325000000000003 Pressure = -2596.342420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1325000000000003 ============================== Iteration 1 Current scale = 1.1325000000000003 Pressure = -7599.451420 Step reduced to 0.005 New scale = 1.1275000000000004 ============================== Iteration 2 Current scale = 1.1275000000000004 Pressure = -364.219900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.15 K Uncertainty = 106.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.0255036619283 106.55623667231355 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.0255036619283 106.55623667231355 possibilities: current fit 0 2997.0255036619283 106.55623667231355 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 -5.798130 0.128598 998.660076 10.112100 -283.190004 0.00000003 up 1.980e-08 Fm-3m (225) 1500/1 -5.725548 0.195334 1516.917485 10.382542 -372.114657 -0.00000104 down 4.430e-08 P1 (1) 2000/1 -5.638303 0.254833 1978.972480 10.697928 1331.672808 0.00000066 up 6.110e-08 P1 (1) 2800/1 -5.434342 0.360093 2796.392590 11.835209 -19104.165550 -0.00001428 down 1.510e-08 P1 (1) 2800/2 -5.446301 0.360290 2797.922510 11.718472 -15468.776800 -0.00001402 down 2.610e-08 P1 (1) 2800/3 -5.441087 0.366524 2846.331420 11.815957 -21245.370350 -0.00001589 down 1.620e-07 P1 (1) 2800/4 -5.406981 0.363234 2820.788900 12.120844 -32472.651900 -0.00001937 down 4.880e-07 P1 (1) 3200/1 -5.042868 0.406814 3159.218945 14.770929 12445.624380 0.00000421 up 1.330e-04 P1 (1) 3200/2 -5.040740 0.403859 3136.265965 14.751189 11727.516824 0.00000696 up 1.130e-04 P1 (1) 3200/3 -5.046169 0.410853 3190.583530 14.686987 6985.837810 0.00000421 up 1.200e-04 P1 (1) 3200/4 -5.050553 0.410351 3186.680415 14.620561 15156.161410 0.00000457 up 1.450e-04 P1 (1) 3600/1 -4.960722 0.460700 3577.679330 15.075000 17289.291000 0.00000834 up 1.990e-04 P1 (1) 500/1 -5.868352 0.064123 497.966070 9.869885 -729.904999 0.00000023 up 8.220e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.46 K Uncertainty = 106.72 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/249ea60c-a9ac-4570-8622-6fdb7f2ef950/MgO/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 52 Total wall time = 1:59:47 Total seconds = 7187 Total GPU hours = 2.00 ====================================