======================================================================================================= 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: 4.6414579699999994 -2.6797474100000001 13.220845160000000 12.377223609999998 5.3594948200000001 -3.3052112899999999 -4.6414559500000001 13.398737050000001 3.3052112899999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.266 13.887 14.560 89.026 93.796 90.177 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 2.1544951988394123E-002 6.4634855965182370E-002 -2.1544951988394123E-002 -8.8849921454815621E-003 2.6654952075490266E-002 6.2194920657416511E-002 6.6273408816662688E-002 -1.7288715343477222E-002 2.0170167900723426E-002 In SUPER-cell, number of atoms: 105 210 total: 315 POSCAR_STRCT atoms = 315 Accepted radius = 14 with 315 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b06b77a2-5303-48cb-bb77-a1ebca1b61e7/TaB2/Dir_lammps ['Ta', 'B'] elements: ['Ta', 'B'] counts: [105, 210] solid atom IDs: 1:315 liquid atom IDs: 316:630 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -2788.00268 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/5 attempts 1000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 29222.2932 Pressure trial 2: scale=1.01 Pressure = -44756.3085 Pressure trial 3: scale=1.0050000000000001 Pressure = -8721.34353 Pressure trial 4: scale=1.0000000000000002 Pressure = 29221.1197 Pressure trial 5: scale=1.0025000000000002 Pressure = 9804.42184 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/5 attempts 1500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0025000000000002 Pressure = 60032.8316 Pressure trial 2: scale=1.0125000000000002 Pressure = -18436.3879 Pressure trial 3: scale=1.0075000000000003 Pressure = 17574.42361 Pressure trial 4: scale=1.0100000000000002 Pressure = 8235.64492 Pressure trial 5: scale=1.0125000000000002 Pressure = -10950.92202 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/5 attempts 2000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0125000000000002 Pressure = 138195.376 Pressure trial 2: scale=1.0225000000000002 Pressure = 75653.5735 Pressure trial 3: scale=1.0325000000000002 Pressure = 8111.421244 Pressure trial 4: scale=1.0425000000000002 Pressure = -36599.07026 Pressure trial 5: scale=1.0375000000000003 Pressure = -13930.0372 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/5 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/5 attempts 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 = 6623.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.3612623289473 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 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0375000000000003 Pressure = 49782.6146 Pressure trial 2: scale=1.0475000000000003 Pressure = -3602.63641 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/5 attempts 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 = 9744.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9744.2717499619939 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 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0475000000000003 Pressure = 39649.0585 Pressure trial 2: scale=1.0575000000000003 Pressure = 2892.25005 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 resolved; 1/5 attempts 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 = 14297.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14269.708890740827 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 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0475000000000003 Pressure = 23345.87891 Pressure trial 2: scale=1.0575000000000003 Pressure = -21856.643101 Pressure trial 3: scale=1.0525000000000004 Pressure = -3147.153366 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, '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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14387.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14387.870587454106 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 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0475000000000003 Pressure = 764.842447 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0475000000000003 Pressure = -2711.87833 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0475000000000003 Pressure = 5424.71272 Pressure trial 2: scale=1.0575000000000003 Pressure = -41199.62719 Pressure trial 3: scale=1.0525000000000004 Pressure = -19675.2641 Pressure trial 4: scale=1.0475000000000005 Pressure = -532.042469 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 resolved; 4/8 attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0525000000000004 Pressure = -1483.463832 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = -3819.18312 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 3669.49797 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, '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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2998.09 K Uncertainty = 106.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.1383685964988 106.71843964298061 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 2997.1383685964988 106.71843964298061 possibilities: current fit 0 2997.1383685964988 106.71843964298061 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 -8.928573 0.130432 1010.673330 9.472518 1769.394402 -0.00000043 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.838488 0.194257 1505.225520 9.664690 -2538.725779 0.00000016 up 9.15067169e-10 P1 (1) solid solid solid 2.69972761e-10 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -8.635339 0.260762 2020.550630 10.068592 13569.116240 -0.00001661 down 9.38927969e-07 P1 (1) solid solid solid 9.79173715e-08 1.72648947e-06 Both original halves agree 11100 RESOLVED 2800/1 -8.499407 0.359899 2788.726905 10.470384 -3327.391292 -0.00000319 down 1.11261473e-06 P1 (1) solid solid solid 2.10454611e-08 2.20418400e-06 Both original halves agree 71100 RESOLVED 2800/2 -8.560891 0.362715 2810.545410 10.236924 160.819411 -0.00000778 down 1.45890661e-06 P1 (1) solid solid solid 1.76669933e-08 2.90014623e-06 Both original halves agree 41200 RESOLVED 2800/3 -8.528069 0.361073 2797.820260 10.325412 8046.242243 -0.00000500 down 1.09893773e-06 P1 (1) solid solid solid 0.00000000e+00 2.23306053e-06 Both original halves agree 51300 RESOLVED 2800/4 -8.517669 0.359853 2788.370700 10.383750 1411.561128 -0.00000520 down 5.53481369e-07 P1 (1) solid solid solid 1.14556587e-08 1.09550708e-06 Both original halves agree 51400 RESOLVED 3200/1 -7.989965 0.413659 3205.292790 11.525830 19924.376780 0.00001440 up 4.31553866e-05 P1 (1) liquid liquid liquid 2.80134484e-05 5.82973249e-05 Both original halves agree 21100 RESOLVED 3200/2 -8.005919 0.408933 3168.669415 11.517271 15742.505245 0.00001402 up 4.19593588e-05 P1 (1) liquid liquid liquid 1.42321830e-05 6.96865347e-05 Both original halves agree 21200 RESOLVED 3200/3 -7.947884 0.412691 3197.794030 11.778019 -3602.417504 0.00001723 up 6.60242649e-05 P1 (1) liquid liquid liquid 6.22604680e-05 6.97880617e-05 Both original halves agree 21300 RESOLVED 3200/4 -7.939425 0.412396 3195.509200 11.800300 -1773.868538 0.00000505 up 6.37072077e-05 P1 (1) liquid liquid liquid 6.20467497e-05 6.53676656e-05 Both original halves agree 51400 RESOLVED 3600/1 -7.898869 0.458416 3552.098775 11.717356 23419.879200 0.00003656 up 7.08808237e-05 P1 (1) liquid liquid liquid 5.15308409e-05 9.02308065e-05 Both original halves agree 11100 RESOLVED 500/1 -8.995392 0.063798 494.350006 9.343796 3094.509755 0.00000001 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.84313396e-10 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, '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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2998.01 K Uncertainty = 106.69 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b06b77a2-5303-48cb-bb77-a1ebca1b61e7/TaB2/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 7:24:14 Total seconds = 26654 Total GPU hours = 7.40 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2998.013840662958 STD_LMP = 106.68513340362962 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.52689790 PBE_energy_eV_per_atom = -8.55473210 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.05870994e-02 eV/atom SEM_PBE_solid = 1.12788950e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.95629940 PBE_energy_eV_per_atom = -7.97727879 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.35497423e-02 eV/atom SEM_PBE_liquid = 1.35850045e-02 eV/atom DH_LMP_raw_PBE = 0.57059849 eV/atom DH_LMP_PBE = 0.57059849 eV/atom DH_PBE = 0.57745331 eV/atom STD_DH_LMP_PBE = 1.71954119e-02 eV/atom STD_DH_PBE = 1.76568916e-02 eV/atom COV_DH_PBE_LMP = 3.00545176e-04 (eV/atom)^2 DH_raw_PBE = 0.57745331 eV/atom MT_PBE = 3034.03010560 K STD_PBE = 108.76713231 K === R2SCAN correction === N rows with R2SCAN energy = 6 MT_LMP = 2998.013840662958 STD_LMP = 106.68513340362962 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.52689790 R2SCAN_energy_eV_per_atom = -21.23995479 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.05870994e-02 eV/atom SEM_R2SCAN_solid = 1.10324226e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.97780103 R2SCAN_energy_eV_per_atom = -20.66733402 N_liquid_R2SCAN = 2 SEM_lammps_liquid_R2SCAN = 1.30472222e-02 eV/atom SEM_R2SCAN_liquid = 9.38434973e-03 eV/atom DH_LMP_raw_R2SCAN = 0.54909687 eV/atom DH_LMP_R2SCAN = 0.54909687 eV/atom DH_R2SCAN = 0.57262077 eV/atom STD_DH_LMP_R2SCAN = 1.68022821e-02 eV/atom STD_DH_R2SCAN = 1.44837968e-02 eV/atom COV_DH_R2SCAN_LMP = 2.38981540e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.57262077 eV/atom MT_R2SCAN = 3126.45200169 K STD_R2SCAN = 113.68945661 K === DFT corrections end ===