======================================================================================================= 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: -2.4058218499999988 4.8105153899999999 13.676778700000000 -9.7166689200000000 9.6210307799999999 -5.4692065000000003 -10.678997660000000 -9.6210307799999999 1.5049799999999999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.696 14.727 14.374 86.969 95.588 91.362 In UNIT-cell, number of atoms: 1 1 2 total: 4 Inverse Matrix is: -1.7016826581073733E-002 -4.2567827718118935E-002 -5.1076241008655800E-002 1.8897993985856665E-002 4.7244984964641655E-002 -4.7244984964641655E-002 6.3476310827819515E-002 -2.4105335367019823E-002 7.6328200468899297E-003 In SUPER-cell, number of atoms: 66 66 132 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/26309b12-2cb8-4a7e-9823-cff7a727ab0f/HfTaC2/Dir_lammps ['Hf', 'Ta', 'C'] elements: ['Hf', 'Ta', 'C'] counts: [66, 66, 132] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -8242.93696 Pressure trial 2: scale=0.995 Pressure = 24381.6507 Pressure trial 3: scale=0.9974999999999999 Pressure = 7872.55835 Pressure trial 4: scale=0.9999999999999999 Pressure = -8242.93076 Pressure trial 5: scale=0.9987499999999999 Pressure = -235.456123 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 = 22419.8953 Pressure trial 2: scale=1.0087499999999998 Pressure = -43821.5779 Pressure trial 3: scale=1.00375 Pressure = -11150.76723 Pressure trial 4: scale=0.9987499999999999 Pressure = 22419.773 Pressure trial 5: scale=1.00125 Pressure = 5252.42418 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 = 32946.6558 Pressure trial 2: scale=1.01125 Pressure = -33442.4375 Pressure trial 3: scale=1.00625 Pressure = -1668.97513 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 = 109561.8126 Pressure trial 2: scale=1.01625 Pressure = 49426.3515 Pressure trial 3: scale=1.02625 Pressure = -3500.02475 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 = 6636.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.4122521765703 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 = 60581.677 Pressure trial 2: scale=1.0362500000000001 Pressure = 14193.657016 Pressure trial 3: scale=1.0462500000000001 Pressure = -27590.79872 Pressure trial 4: scale=1.0412500000000002 Pressure = -345.6575 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 = 9727.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9716.1537805285898 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 = 28992.4979 Pressure trial 2: scale=1.0512500000000002 Pressure = -15594.01435 Pressure trial 3: scale=1.0462500000000003 Pressure = 14628.77 Pressure trial 4: scale=1.0487500000000003 Pressure = 8138.43304 Pressure trial 5: scale=1.0512500000000002 Pressure = -8327.0829 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 = 12773.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12758.008660514173 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 = 21939.00527 Pressure trial 2: scale=1.0612500000000002 Pressure = -1790.39901 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 = 17720.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17765.795273918455 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 = -21324.070837 Pressure trial 2: scale=1.0562500000000004 Pressure = -7507.07198 Pressure trial 3: scale=1.0512500000000005 Pressure = 5837.43847 Pressure trial 4: scale=1.0537500000000004 Pressure = 8114.8913 Pressure trial 5: scale=1.0562500000000004 Pressure = -5000.38616 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 = 17774.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17704.920403505886 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 = -14079.81572 Pressure trial 2: scale=1.0462500000000003 Pressure = 12665.12855 Pressure trial 3: scale=1.0487500000000003 Pressure = 5870.88733 Pressure trial 4: scale=1.0512500000000002 Pressure = -12895.002297 Pressure trial 5: scale=1.0500000000000003 Pressure = -1091.91508 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=1.0500000000000003 Pressure = -7163.25115 Pressure trial 2: scale=1.0450000000000004 Pressure = 16908.11872 Pressure trial 3: scale=1.0475000000000003 Pressure = 5410.31757 Pressure trial 4: scale=1.0500000000000003 Pressure = -5106.06025 Pressure trial 5: scale=1.0487500000000003 Pressure = -7936.58999 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=1.0487500000000003 Pressure = 3651.74042 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 = -16273.40732 Pressure trial 2: scale=1.0512500000000005 Pressure = 6446.26153 Pressure trial 3: scale=1.0537500000000004 Pressure = 1653.26044 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=1.0537500000000004 Pressure = -10351.50062 Pressure trial 2: scale=1.0487500000000005 Pressure = 14000.6191 Pressure trial 3: scale=1.0512500000000005 Pressure = 7464.17951 Pressure trial 4: scale=1.0537500000000004 Pressure = 4701.0608 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 = 2341.1553 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 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 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.21 K Uncertainty = 105.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.0885738053448 105.42126294727026 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 3798.0885738053448 105.42126294727026 possibilities: current fit 0 3798.0885738053448 105.42126294727026 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 -10.756226 0.129584 1004.409593 12.088263 156.907230 0.00000007 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.688295 0.194629 1508.571385 12.226431 -1821.496145 0.00000005 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.568368 0.255168 1977.813845 12.359689 18800.499970 -0.00000364 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.456718 0.363558 2817.940690 12.635028 10061.148431 -0.00004988 down 3.12821083e-07 P1 (1) solid solid solid 3.10640681e-07 3.15001485e-07 Both original halves agree 11100 RESOLVED 3600/1 -10.303269 0.472377 3661.398145 12.995732 3223.442733 -0.00002741 down 1.26938654e-07 P1 (1) solid solid solid 1.25795066e-07 1.11977858e-07 Both original halves agree 21100 RESOLVED 3600/2 -10.308270 0.467205 3621.312655 12.913588 15144.679635 -0.00002909 down 0.00000000e+00 P1 (1) solid solid solid 6.20040238e-09 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -9.965435 0.465709 3609.720115 13.899590 -15521.875745 -0.00001932 down 1.57180162e-06 P1 (1) solid solid solid 5.08433776e-08 2.93249173e-06 Both original halves agree 11300 RESOLVED 3600/4 -10.323441 0.462352 3583.697240 12.890671 15878.640562 -0.00003109 down 0.00000000e+00 P1 (1) solid solid solid 3.81961688e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.418586 0.510669 3958.200755 15.139741 6995.724209 0.00000914 up 3.15971493e-05 P1 (1) liquid liquid liquid 1.35146735e-05 4.96796251e-05 Both original halves agree 41100 RESOLVED 4000/2 -9.378739 0.515658 3996.875795 15.433291 -3345.470958 0.00001624 up 8.27203748e-05 P1 (1) liquid liquid liquid 8.53916743e-05 6.83656310e-05 Both original halves agree 31200 RESOLVED 4000/3 -9.363709 0.517278 4009.427130 15.404812 657.525002 0.00000636 up 7.52691800e-05 P1 (1) liquid liquid liquid 7.73225615e-05 7.32157986e-05 Both original halves agree 91300 RESOLVED 4000/4 -9.375661 0.516149 4000.677920 15.361104 1832.374720 0.00000714 up 7.27159850e-05 P1 (1) liquid liquid liquid 6.82184148e-05 7.68525604e-05 Both original halves agree 81400 RESOLVED 4400/1 -9.408960 0.558609 4329.783780 14.916018 25390.169630 0.00004187 up 4.82085575e-05 P1 (1) liquid liquid liquid 2.37152197e-05 5.93056648e-05 Both original halves agree 11100 RESOLVED 500/1 -10.820966 0.064180 497.460648 11.955967 786.694299 0.00000004 up 2.98773197e-09 P1 (1) solid solid solid 3.57415513e-09 2.19654548e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 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 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.77 K Uncertainty = 105.74 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/26309b12-2cb8-4a7e-9823-cff7a727ab0f/HfTaC2/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 65 Total wall time = 5:31:24 Total seconds = 19884 Total GPU hours = 5.52 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.7717785123855 STD_LMP = 105.73888103525574 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.22631032 PBE_energy_eV_per_atom = -10.95849188 N_solid_PBE = 4 SEM_lammps_solid_PBE = 8.20200755e-02 eV/atom SEM_PBE_solid = 7.92413005e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.37206065 PBE_energy_eV_per_atom = -10.15124394 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.02997049e-02 eV/atom SEM_PBE_liquid = 1.01120890e-02 eV/atom DH_LMP_raw_PBE = 0.85424967 eV/atom DH_LMP_PBE = 0.85424967 eV/atom DH_PBE = 0.80724794 eV/atom STD_DH_LMP_PBE = 8.26642408e-02 eV/atom STD_DH_PBE = 7.98839036e-02 eV/atom COV_DH_PBE_LMP = 6.60133592e-03 (eV/atom)^2 DH_raw_PBE = 0.80724794 eV/atom MT_PBE = 3588.81432571 K STD_PBE = 100.63995759 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.7717785123855 STD_LMP = 105.73888103525574 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.22631032 R2SCAN_energy_eV_per_atom = -29.40649812 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 8.20200755e-02 eV/atom SEM_R2SCAN_solid = 8.61253576e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.37206065 R2SCAN_energy_eV_per_atom = -28.52785810 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.02997049e-02 eV/atom SEM_R2SCAN_liquid = 1.07627305e-02 eV/atom DH_LMP_raw_R2SCAN = 0.85424967 eV/atom DH_LMP_R2SCAN = 0.85424967 eV/atom DH_R2SCAN = 0.87864001 eV/atom STD_DH_LMP_R2SCAN = 8.26642408e-02 eV/atom STD_DH_R2SCAN = 8.67952394e-02 eV/atom COV_DH_R2SCAN_LMP = 7.17185090e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.87864001 eV/atom MT_R2SCAN = 3906.20490881 K STD_R2SCAN = 109.60249761 K === DFT corrections end ===