======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -9.1806617703000004 -11.475827212900001 2.2951654427000001 0.0000000000000000 4.5903308850000002 13.770992655400001 -9.1806617703000004 11.475827212900001 -2.2951654427000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.874 14.516 14.874 84.400 103.774 95.600 In UNIT-cell, number of atoms: 8 8 8 total: 24 Inverse Matrix is: -5.4462304843593129E-002 0.0000000000000000 -5.4462304843593129E-002 -4.0846728632546535E-002 1.3615576211639819E-002 4.0846728632546535E-002 1.3615576210453360E-002 6.8077881054639716E-002 -1.3615576210453360E-002 In SUPER-cell, number of atoms: 64 64 64 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d00fb4b3-7b75-48df-9ba7-a82bc9894780/Ta8Zr8C8/Dir_lammps ['Ta', 'Zr', 'C'] elements: ['Ta', 'Zr', 'C'] counts: [64, 64, 64] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 ... Pressure trial 1: scale=1.0 Pressure = -6574.16057 Pressure trial 2: scale=0.995 Pressure = 15047.04958 Pressure trial 3: scale=0.9974999999999999 Pressure = 3634.374138 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9974999999999999 Pressure = 20183.9246 Pressure trial 2: scale=1.0074999999999998 Pressure = -24150.9253 Pressure trial 3: scale=1.0025 Pressure = -966.542215 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.0025 Pressure = 33020.8916 Pressure trial 2: scale=1.0125 Pressure = -1188.119742 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0125 Pressure = 21963.85622 Pressure trial 2: scale=1.0225 Pressure = -16346.18106 Pressure trial 3: scale=1.0175 Pressure = 3466.98982 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 6627.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.5492629641794 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 ... Pressure trial 1: scale=1.0175 Pressure = 29612.19704 Pressure trial 2: scale=1.0275 Pressure = -7628.505067 Pressure trial 3: scale=1.0225000000000002 Pressure = 6330.05937 Pressure trial 4: scale=1.0250000000000001 Pressure = 8264.54487 Pressure trial 5: scale=1.0275 Pressure = -3961.960479 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 9739.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9728.7130317032716 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 ... Pressure trial 1: scale=1.0275 Pressure = 21250.719 Pressure trial 2: scale=1.0375 Pressure = -1029.354299 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 14269.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14254.250581905657 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 ... Pressure trial 1: scale=1.0275 Pressure = 8110.03812 Pressure trial 2: scale=1.0375 Pressure = -15523.20768 Pressure trial 3: scale=1.0325000000000002 Pressure = -10363.07478 Pressure trial 4: scale=1.0275000000000003 Pressure = 5088.395434 Pressure trial 5: scale=1.0300000000000002 Pressure = 5576.839461 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 13773.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13781.051415713930 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 ... Pressure trial 1: scale=1.0300000000000002 Pressure = -185.310057 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3200 1200 ... Pressure trial 1: scale=1.0300000000000002 Pressure = 5353.730273 Pressure trial 2: scale=1.0400000000000003 Pressure = -25635.567944 Pressure trial 3: scale=1.0350000000000004 Pressure = -14414.50026 Pressure trial 4: scale=1.0300000000000005 Pressure = 5393.36625 Pressure trial 5: scale=1.0325000000000004 Pressure = 255.490228 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3200 1300 ... Pressure trial 1: scale=1.0325000000000004 Pressure = 2457.63844 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.0375 Pressure = -9970.289469 Pressure trial 2: scale=1.0325000000000002 Pressure = 5718.20451 Pressure trial 3: scale=1.0350000000000001 Pressure = -4030.17937 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0350000000000001 Pressure = 4693.47129 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0350000000000001 Pressure = 5156.90896 Pressure trial 2: scale=1.0450000000000002 Pressure = -23996.515582 Pressure trial 3: scale=1.0400000000000003 Pressure = -10516.00161 Pressure trial 4: scale=1.0350000000000004 Pressure = 6913.07498 Pressure trial 5: scale=1.0375000000000003 Pressure = 1355.62497 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 3399.74 K Uncertainty = 108.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.0525579517962 107.67684512059103 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 3399.0525579517962 107.67684512059103 possibilities: current fit 0 3399.0525579517962 107.67684512059103 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason 1000/1 -10.232299 0.128727 998.471952 15.853941 -3576.596419 0.00000033 up 0.00000000e+00 P1 (1) solid solid solid 7.80197396e-09 0.00000000e+00 Both original halves agree 1500/1 -10.167302 0.192298 1491.568605 15.896679 10542.814785 -0.00000535 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2000/1 -10.104297 0.257043 1993.760360 16.022789 14574.814555 -0.00001201 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2800/1 -9.946101 0.364723 2828.983265 16.603249 -4443.331033 -0.00003543 down 8.03510076e-07 P1 (1) solid solid solid 0.00000000e+00 1.68198439e-06 Both original halves agree 3200/1 -9.895586 0.408558 3168.991380 16.630353 5551.732603 -0.00001649 down 8.01001920e-08 P1 (1) solid solid solid 1.52850388e-08 9.63802320e-08 Both original halves agree 3200/2 -9.898947 0.416507 3230.651415 16.688489 1411.874944 -0.00001326 down 2.39250881e-08 P1 (1) solid solid solid 2.30366660e-08 2.48135102e-08 Both original halves agree 3200/3 -9.884859 0.414417 3214.440805 16.731121 -2523.714909 -0.00001679 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 3200/4 -9.896586 0.416525 3230.790620 16.690971 379.200009 -0.00001341 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 3600/1 -9.532579 0.461895 3582.701450 17.425137 7344.201638 0.00000452 up 2.86153867e-05 P1 (1) liquid liquid liquid 1.20166937e-05 4.44327481e-05 Both original halves agree 3600/2 -9.362474 0.459031 3560.486855 17.943386 -2962.236615 0.00001476 up 4.13988666e-05 P1 (1) liquid liquid liquid 3.88529069e-05 4.39448263e-05 Both original halves agree 3600/3 -9.341951 0.463110 3592.129930 17.993396 -5291.293661 0.00000976 up 4.75447425e-05 P1 (1) liquid liquid liquid 4.30542377e-05 5.20352473e-05 Both original halves agree 3600/4 -9.362528 0.459008 3560.311055 17.928361 726.838979 0.00000034 up 5.55572367e-05 P1 (1) liquid liquid liquid 5.60510572e-05 5.50634161e-05 Both original halves agree 500/1 -10.298632 0.064941 503.720191 15.664502 -617.122618 -0.00000011 down 0.00000000e+00 P1 (1) solid solid solid 6.22862648e-10 0.00000000e+00 Both original halves agree ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 3399.27 K Uncertainty = 107.75 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d00fb4b3-7b75-48df-9ba7-a82bc9894780/Ta8Zr8C8/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 = 3:00:06 Total seconds = 10806 Total GPU hours = 3.00 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3399.2693942554683 STD_LMP = 107.74853763573664 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.89140944 PBE_energy_eV_per_atom = -9.93096944 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.66106998e-03 eV/atom SEM_PBE_solid = 4.79153679e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.39327467 PBE_energy_eV_per_atom = -9.47757828 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.01684756e-02 eV/atom SEM_PBE_liquid = 3.95653870e-02 eV/atom DH_LMP_raw_PBE = 0.49813477 eV/atom DH_LMP_PBE = 0.49813477 eV/atom DH_PBE = 0.45339116 eV/atom STD_DH_LMP_PBE = 4.03349707e-02 eV/atom STD_DH_PBE = 3.98544686e-02 eV/atom COV_DH_PBE_LMP = 1.60546975e-03 (eV/atom)^2 DH_raw_PBE = 0.45339116 eV/atom MT_PBE = 3093.93921956 K STD_PBE = 101.25308433 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3399.2693942554683 STD_LMP = 107.74853763573664 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.89140944 R2SCAN_energy_eV_per_atom = -27.21771501 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 3.66106998e-03 eV/atom SEM_R2SCAN_solid = 4.94325423e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.39327467 R2SCAN_energy_eV_per_atom = -26.73723058 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.01684756e-02 eV/atom SEM_R2SCAN_liquid = 4.16527334e-02 eV/atom DH_LMP_raw_R2SCAN = 0.49813477 eV/atom DH_LMP_R2SCAN = 0.49813477 eV/atom DH_R2SCAN = 0.48048442 eV/atom STD_DH_LMP_R2SCAN = 4.03349707e-02 eV/atom STD_DH_R2SCAN = 4.19450350e-02 eV/atom COV_DH_R2SCAN_LMP = 1.69056766e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.48048442 eV/atom MT_R2SCAN = 3278.82352934 K STD_R2SCAN = 106.52269810 K === DFT corrections end ===