======================================================================================================= 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: -4.5926571114000003 6.8889856671000000 -11.481642778500001 0.0000000000000000 -13.777971334200000 -4.5926571114000003 -13.777971334200000 -2.2963285557000002 6.8889856671000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.156 14.523 15.574 90.000 98.251 101.841 In UNIT-cell, number of atoms: 12 4 16 total: 32 Inverse Matrix is: -3.4021699467210953E-002 -6.8043398934421887E-003 -6.1239059040979725E-002 2.0413019680326574E-002 -6.1239059040979725E-002 -6.8043398934421922E-003 -6.1239059040979711E-002 -3.4021699467210953E-002 2.0413019680326574E-002 In SUPER-cell, number of atoms: 96 32 128 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 14 with 256 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ef083503-f5a4-4ab0-86f7-2b464c1cb045/Hf12Ta4C16/Dir_lammps ['Hf', 'Ta', 'C'] elements: ['Hf', 'Ta', 'C'] counts: [96, 32, 128] solid atom IDs: 1:256 liquid atom IDs: 257:512 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 = -7591.73021 Pressure trial 2: scale=0.995 Pressure = 23112.2941 Pressure trial 3: scale=0.9974999999999999 Pressure = 7580.41917 Pressure trial 4: scale=0.9999999999999999 Pressure = -7591.73205 Pressure trial 5: scale=0.9987499999999999 Pressure = -52.404376 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9987499999999999 Pressure = 21326.0605 Pressure trial 2: scale=1.0087499999999998 Pressure = -40936.2373 Pressure trial 3: scale=1.00375 Pressure = -10190.77851 Pressure trial 4: scale=0.9987499999999999 Pressure = 21325.8167 Pressure trial 5: scale=1.00125 Pressure = 5407.79792 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.00125 Pressure = 32262.9389 Pressure trial 2: scale=1.01125 Pressure = -26306.9143 Pressure trial 3: scale=1.00625 Pressure = 859.478379 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.00625 Pressure = 96889.9691 Pressure trial 2: scale=1.01625 Pressure = 39226.0438 Pressure trial 3: scale=1.02625 Pressure = -4739.46461 Production: at most 10 blocks of 10000 steps, including the first 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 = 6615.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6610.1623064694795 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=1.02625 Pressure = 56490.6969 Pressure trial 2: scale=1.0362500000000001 Pressure = 24304.2011 Pressure trial 3: scale=1.0462500000000001 Pressure = -14726.3987 Pressure trial 4: scale=1.0412500000000002 Pressure = 2083.503741 Production: at most 10 blocks of 10000 steps, including the first 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 = 9719.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9735.5975940430126 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=1.0412500000000002 Pressure = 36989.22101 Pressure trial 2: scale=1.0512500000000002 Pressure = -3281.47867 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} 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 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12747.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12740.377175626811 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 ... Pressure trial 1: scale=1.0512500000000002 Pressure = 24790.78618 Pressure trial 2: scale=1.0612500000000002 Pressure = 403.08858 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17739.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17746.968790682433 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 ... Pressure trial 1: scale=1.0612500000000002 Pressure = -11486.82767 Pressure trial 2: scale=1.0562500000000004 Pressure = -3911.69038 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} 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 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17721.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17800.809269329278 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 ... Pressure trial 1: scale=1.0512500000000002 Pressure = -3116.67024 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0512500000000002 Pressure = -1544.22849 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0512500000000002 Pressure = -1704.12952 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0562500000000004 Pressure = -4937.59922 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0562500000000004 Pressure = -5088.6834 Pressure trial 2: scale=1.0512500000000005 Pressure = 11282.6239 Pressure trial 3: scale=1.0537500000000004 Pressure = 2005.92931 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0537500000000004 Pressure = 10259.59976 Pressure trial 2: scale=1.0637500000000004 Pressure = -18058.74375 Pressure trial 3: scale=1.0587500000000005 Pressure = -8156.6176 Pressure trial 4: scale=1.0537500000000006 Pressure = 7810.66414 Pressure trial 5: scale=1.0562500000000006 Pressure = 526.278967 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 10, '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 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3988.55 K Uncertainty = 12453.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3988.5506708150733 12480.975179606363 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 1 3 4 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 next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Pressure trial 1: scale=1.0612500000000002 Pressure = -6382.56982 Pressure trial 2: scale=1.0562500000000004 Pressure = 1779.82899 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4400 1200 ... Pressure trial 1: scale=1.0562500000000004 Pressure = 11051.43274 Pressure trial 2: scale=1.0662500000000004 Pressure = -7966.96518 Pressure trial 3: scale=1.0612500000000005 Pressure = 544.63504 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4400 1300 ... Pressure trial 1: scale=1.0612500000000005 Pressure = 2911.87728 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.86 K Uncertainty = 116.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3916.9309468982337 116.71285824897573 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 1 3 4 4400 0 4 4 current fit 1 3916.9309468982337 116.71285824897573 possibilities: current fit 0 3916.9309468982337 116.71285824897573 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 last_md_step phase_check 1000/1 -10.584661 0.130164 1008.962490 12.453148 138.967908 -0.00000002 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.516726 0.194674 1509.010825 12.600755 -739.161903 -0.00000049 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 8.22520586e-09 Both original halves agree 11100 RESOLVED 2000/1 -10.381441 0.256992 1992.066095 12.759292 19229.338995 -0.00000509 down 0.00000000e+00 solid solid solid 0.00000000e+00 4.38935698e-09 Both original halves agree 11100 RESOLVED 2800/1 -10.227187 0.364955 2828.940940 13.152745 11081.419940 -0.00003464 down 8.30508109e-08 P1 (1) solid solid solid 1.96843768e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.925898 0.473866 3673.164605 14.108410 -24549.710100 -0.00003663 down 6.66261518e-07 P1 (1) solid solid solid 4.02475407e-08 1.29227550e-06 Both original halves agree 11100 RESOLVED 3600/2 -10.138614 0.465670 3609.626180 13.354918 10409.323803 -0.00003075 down 7.34241702e-08 P1 (1) solid solid solid 6.99083880e-08 6.55543381e-08 Both original halves agree 21200 RESOLVED 3600/3 -10.132916 0.468455 3631.214850 13.380805 7406.725085 -0.00002932 down 8.99342024e-08 P1 (1) solid solid solid 4.24583736e-08 3.45228476e-08 Both original halves agree 21300 RESOLVED 3600/4 -10.074732 0.470396 3646.265065 13.549822 -3042.680731 -0.00002680 down 3.47971041e-07 P1 (1) solid solid solid 6.25413041e-08 6.33400777e-07 Both original halves agree 21400 RESOLVED 4000/1 -9.239693 0.509040 3945.810740 15.524331 11837.772540 0.00000479 up 1.99807566e-05 P1 (1) liquid liquid liquid 1.27895845e-05 2.71719287e-05 Both original halves agree 61100 RESOLVED 4000/2 -9.231749 0.514116 3985.155685 15.630461 8728.743202 0.00000694 up 4.41595592e-05 P1 (1) liquid liquid liquid 3.15984587e-05 5.67206597e-05 Both original halves agree 51200 RESOLVED 4000/3 -9.193978 0.513402 3979.619970 15.998326 -895.068061 0.00000637 up 7.00006757e-05 P1 (1) liquid liquid liquid 5.86044318e-05 8.13969196e-05 Both original halves agree 61300 RESOLVED 4000/4 -10.029568 0.511809 3967.274480 13.649717 3304.943759 -0.00000453 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 101400 RESOLVED 4400/1 -9.285378 0.556002 4309.836705 15.295638 19496.091350 0.00003972 up 5.21973563e-05 P1 (1) liquid liquid liquid 1.68188397e-05 7.81285532e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.193264 0.564526 4375.913690 15.521702 23434.008945 0.00004731 up 9.22043063e-05 P1 (1) liquid liquid liquid 7.66837462e-05 1.07724866e-04 Both original halves agree 11200 RESOLVED 4400/3 -9.092241 0.564744 4377.601925 16.437011 -2487.549860 0.00002536 up 9.98583768e-05 P1 (1) liquid liquid liquid 8.84208551e-05 1.02467475e-04 Both original halves agree 21300 RESOLVED 4400/4 -9.082126 0.562427 4359.642530 16.570016 -4955.831355 0.00002101 up 9.24071789e-05 P1 (1) liquid liquid liquid 1.05741742e-04 7.68814940e-05 Both original halves agree 21400 RESOLVED 500/1 -10.649213 0.064606 500.795602 12.315245 959.254336 -0.00000001 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.72 K Uncertainty = 116.93 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ef083503-f5a4-4ab0-86f7-2b464c1cb045/Hf12Ta4C16/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 61 Total wall time = 5:49:27 Total seconds = 20967 Total GPU hours = 5.82 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3916.7187969233 STD_LMP = 116.93255450718121 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.07224137 PBE_energy_eV_per_atom = -11.15313201 N_solid_PBE = 5 SEM_lammps_solid_PBE = 3.41007892e-02 eV/atom SEM_PBE_solid = 3.25247111e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.20627402 PBE_energy_eV_per_atom = -10.33391124 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.09297916e-02 eV/atom SEM_PBE_liquid = 9.36973584e-03 eV/atom DH_LMP_raw_PBE = 0.86596734 eV/atom DH_LMP_PBE = 0.86596734 eV/atom DH_PBE = 0.81922077 eV/atom STD_DH_LMP_PBE = 3.58095542e-02 eV/atom STD_DH_PBE = 3.38474339e-02 eV/atom COV_DH_PBE_LMP = 1.20849143e-03 (eV/atom)^2 Cp_solid_PBE = 1.33337280e-04 eV/atom/K Cp_liquid_PBE = 1.33337280e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.81922077 eV/atom MT_PBE = 3705.28684384 K STD_PBE = 111.24321306 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3916.7187969233 STD_LMP = 116.93255450718121 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.07224137 R2SCAN_energy_eV_per_atom = -29.41866421 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 3.41007892e-02 eV/atom SEM_R2SCAN_solid = 3.60695539e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.20627402 R2SCAN_energy_eV_per_atom = -28.51929119 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.09297916e-02 eV/atom SEM_R2SCAN_liquid = 1.12140587e-02 eV/atom DH_LMP_raw_R2SCAN = 0.86596734 eV/atom DH_LMP_R2SCAN = 0.86596734 eV/atom DH_R2SCAN = 0.89937302 eV/atom STD_DH_LMP_R2SCAN = 3.58095542e-02 eV/atom STD_DH_R2SCAN = 3.77725804e-02 eV/atom COV_DH_R2SCAN_LMP = 1.34806616e-03 (eV/atom)^2 Cp_solid_R2SCAN = 1.33337280e-04 eV/atom/K Cp_liquid_R2SCAN = 1.33337280e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.89937302 eV/atom MT_R2SCAN = 4067.81069713 K STD_R2SCAN = 122.26562141 K === DFT corrections end ===