======================================================================================================= 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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] 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 = 37281.296800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4780.473350 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 = 26667.012000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -11584.367240 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 7929.882710 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = -2442.490700 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 = 32612.894100 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -3047.200527 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 = 22632.592600 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -9981.487020 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 5551.813890 Step reduced to 0.0025 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -2531.062470 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/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 = 6614.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6606.4205532502219 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 38171.785700 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 5916.566673 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -18761.990270 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -5845.524532 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = 7322.009004 Step reduced to 0.0025 New scale = 1.0475000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/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 = 9737.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.2728609176520 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 50087.710100 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 31503.943650 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = 6047.200557 New scale = 1.0775000000000003 ============================== Iteration 4 Current scale = 1.0775000000000003 Pressure = 661.124020 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/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 = 12785.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12760.796742201175 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: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 102426.769500 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = 75734.493900 New scale = 1.0975000000000004 ============================== Iteration 3 Current scale = 1.0975000000000004 Pressure = 56071.069900 New scale = 1.1075000000000004 ============================== Iteration 4 Current scale = 1.1075000000000004 Pressure = 50286.217300 New scale = 1.1175000000000004 ============================== Iteration 5 Current scale = 1.1175000000000004 Pressure = 50665.140500 New scale = 1.1275000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/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 = 17775.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17743.711735032168 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: 1.1275000000000004 ============================== Iteration 1 Current scale = 1.1275000000000004 Pressure = 10361.449620 New scale = 1.1375000000000004 ============================== Iteration 2 Current scale = 1.1375000000000004 Pressure = 4618.585100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17716.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17702.695841057677 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 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -6752.975420 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = 12543.883630 Step reduced to 0.0025 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -7289.011300 Step reduced to 0.00125 New scale = 1.0737500000000004 ============================== Iteration 4 Current scale = 1.0737500000000004 Pressure = 9247.736360 Step reduced to 0.000625 New scale = 1.0743750000000005 ============================== Iteration 5 Current scale = 1.0743750000000005 Pressure = 9213.535020 New scale = 1.0750000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 26799.233700 New scale = 1.0850000000000006 ============================== Iteration 2 Current scale = 1.0850000000000006 Pressure = -8955.880730 Step reduced to 0.005 New scale = 1.0800000000000007 ============================== Iteration 3 Current scale = 1.0800000000000007 Pressure = 97.981129 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0800000000000007 ============================== Iteration 1 Current scale = 1.0800000000000007 Pressure = 2672.958411 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.1375000000000004 ============================== Iteration 1 Current scale = 1.1375000000000004 Pressure = 11029.010120 New scale = 1.1475000000000004 ============================== Iteration 2 Current scale = 1.1475000000000004 Pressure = -394.065500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.1475000000000004 ============================== Iteration 1 Current scale = 1.1475000000000004 Pressure = -2918.084768 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.1475000000000004 ============================== Iteration 1 Current scale = 1.1475000000000004 Pressure = 4139.296350 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.77 K Uncertainty = 105.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.8988402395494 105.34081977657374 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.8988402395494 105.34081977657374 possibilities: current fit 0 3797.8988402395494 105.34081977657374 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 -5.841956 0.128363 996.837794 10.110200 -245.008552 0.00000029 up 4.020e-09 1500/1 -5.766660 0.192140 1492.111395 10.377280 971.287243 -0.00000017 down 1.020e-08 2000/1 -5.682673 0.256342 1990.688920 10.735687 -2385.474526 0.00000054 up 6.530e-08 2800/1 -5.525054 0.354689 2754.425430 11.403289 2023.283056 0.00000582 up 8.780e-09 3600/1 -5.307707 0.458675 3561.956170 12.394366 11332.055389 0.00001150 up 1.890e-06 3600/2 -5.306417 0.460023 3572.425185 12.488060 5337.275900 0.00000935 up 5.290e-08 3600/3 -5.309371 0.462761 3593.688315 12.430189 9461.119640 0.00000801 up 6.170e-07 3600/4 -5.288972 0.467039 3626.912580 12.497222 15832.259725 0.00001096 up 2.300e-06 4000/1 -4.959801 0.513726 3989.467220 15.285522 19286.901500 0.00000678 up 2.110e-04 4000/2 -4.941952 0.515773 4005.364750 15.511128 15355.279723 0.00000761 up 2.980e-04 4000/3 -4.945655 0.514568 3996.005985 15.523093 14812.234755 0.00000581 up 1.980e-04 4000/4 -4.943253 0.523498 4065.359035 15.506909 14133.137220 0.00000642 up 2.280e-04 4400/1 -4.873800 0.558949 4340.662280 15.308808 26327.502400 0.00001247 up 1.960e-04 500/1 -5.912262 0.063892 496.173066 9.872712 -1514.757661 0.00000038 up 6.020e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.42 K Uncertainty = 105.43 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/3d24a8cc-1cc7-4921-8024-704ab681ccae/MgO/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 55 Total wall time = 18:17:36 Total seconds = 65856 Total GPU hours = 18.29 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.4189452680175 STD_LMP = 105.42714784534267 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.27872083 PBE_energy_eV_per_atom = -5.24529885 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.94548722 PBE_energy_eV_per_atom = -4.93120852 DH_LMP_raw_PBE = 0.33323362 eV/atom DH_LMP_PBE = 0.26525332 eV/atom DH_PBE = 0.24611003 eV/atom Cp_solid_PBE = 2.00054668e-04 eV/atom/K Cp_liquid_PBE = 1.39846828e-04 eV/atom/K Cp_avg_PBE = 1.69950748e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.31409033 eV/atom MT_PBE = 3523.35989254 K