======================================================================================================= 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: -5.1944464200000002 -7.3460536100000002 5.9980248400000011 -2.5972231800000003 7.3460536699999999 7.4975371400000004 -9.5231518000000008 2.4486845499999998 -4.4985247199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.813 10.813 10.813 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002 -6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002 5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -6079.283320 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 28721.748100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 11372.439130 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6079.282690 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 2657.740688 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 35221.607100 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -33371.367100 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = 103.194022 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 35981.797300 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -25482.309200 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = 3907.223030 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 52556.443300 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 4437.719538 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/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 = 6625.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.3155016313367 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: 1.01875 ============================== Iteration 1 Current scale = 1.01875 Pressure = 171801.928000 New scale = 1.02875 ============================== Iteration 2 Current scale = 1.02875 Pressure = 114786.521500 New scale = 1.03875 ============================== Iteration 3 Current scale = 1.03875 Pressure = 77861.504270 New scale = 1.04875 ============================== Iteration 4 Current scale = 1.04875 Pressure = 44064.781500 New scale = 1.05875 ============================== Iteration 5 Current scale = 1.05875 Pressure = -6423.085100 Step reduced to 0.005 New scale = 1.0537500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/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 = 9742.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.5207566350309 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: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = 49307.573300 New scale = 1.0637500000000002 ============================== Iteration 2 Current scale = 1.0637500000000002 Pressure = 24271.732000 New scale = 1.0737500000000002 ============================== Iteration 3 Current scale = 1.0737500000000002 Pressure = 6231.010684 New scale = 1.0837500000000002 ============================== Iteration 4 Current scale = 1.0837500000000002 Pressure = -18263.114180 Step reduced to 0.005 New scale = 1.0787500000000003 ============================== Iteration 5 Current scale = 1.0787500000000003 Pressure = -2116.990230 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14307.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14270.224252957147 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 ... Using closest available scale or default: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = 33082.551800 New scale = 1.0637500000000002 ============================== Iteration 2 Current scale = 1.0637500000000002 Pressure = 7355.796080 New scale = 1.0737500000000002 ============================== Iteration 3 Current scale = 1.0737500000000002 Pressure = -18861.414010 Step reduced to 0.005 New scale = 1.0687500000000003 ============================== Iteration 4 Current scale = 1.0687500000000003 Pressure = -810.771330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13798.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13753.823958986493 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 ... Using scale from current temperature folder: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -9140.656118 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = 3220.160380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 18736.057700 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = -20871.456002 Step reduced to 0.005 New scale = 1.0687500000000005 ============================== Iteration 3 Current scale = 1.0687500000000005 Pressure = -17803.221240 New scale = 1.0637500000000006 ============================== Iteration 4 Current scale = 1.0637500000000006 Pressure = 4342.952347 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = 10102.798040 New scale = 1.0737500000000006 ============================== Iteration 2 Current scale = 1.0737500000000006 Pressure = -11594.048600 Step reduced to 0.005 New scale = 1.0687500000000008 ============================== Iteration 3 Current scale = 1.0687500000000008 Pressure = -2866.535887 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0787500000000003 ============================== Iteration 1 Current scale = 1.0787500000000003 Pressure = -9435.001713 Step reduced to 0.005 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = 9800.602610 Step reduced to 0.0025 New scale = 1.0762500000000004 ============================== Iteration 3 Current scale = 1.0762500000000004 Pressure = 6866.635890 New scale = 1.0787500000000003 ============================== Iteration 4 Current scale = 1.0787500000000003 Pressure = -6570.184580 Step reduced to 0.00125 New scale = 1.0775000000000003 ============================== Iteration 5 Current scale = 1.0775000000000003 Pressure = -7720.199367 New scale = 1.0762500000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0762500000000004 ============================== Iteration 1 Current scale = 1.0762500000000004 Pressure = 4143.331970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0762500000000004 ============================== Iteration 1 Current scale = 1.0762500000000004 Pressure = -2404.762550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3595.09 K Uncertainty = 11532.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3595.0855444000008 11516.930655750151 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 2 2 4 === 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 next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0762500000000004 ============================== Iteration 1 Current scale = 1.0762500000000004 Pressure = 13786.425200 New scale = 1.0862500000000004 ============================== Iteration 2 Current scale = 1.0862500000000004 Pressure = -3191.526590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.50 K Uncertainty = 11936.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11927.028347754449 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 2 2 4 4000 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 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0862500000000004 ============================== Iteration 1 Current scale = 1.0862500000000004 Pressure = -4713.653750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0862500000000004 ============================== Iteration 1 Current scale = 1.0862500000000004 Pressure = 7130.108300 New scale = 1.0962500000000004 ============================== Iteration 2 Current scale = 1.0962500000000004 Pressure = -16992.922050 Step reduced to 0.005 New scale = 1.0912500000000005 ============================== Iteration 3 Current scale = 1.0912500000000005 Pressure = -4332.026520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0912500000000005 ============================== Iteration 1 Current scale = 1.0912500000000005 Pressure = -12761.388070 Step reduced to 0.005 New scale = 1.0862500000000006 ============================== Iteration 2 Current scale = 1.0862500000000006 Pressure = -8897.325361 New scale = 1.0812500000000007 ============================== Iteration 3 Current scale = 1.0812500000000007 Pressure = 11800.258840 Step reduced to 0.0025 New scale = 1.0837500000000007 ============================== Iteration 4 Current scale = 1.0837500000000007 Pressure = 8457.521630 New scale = 1.0862500000000006 ============================== Iteration 5 Current scale = 1.0862500000000006 Pressure = -8482.957200 Step reduced to 0.00125 New scale = 1.0850000000000006 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.00 K Uncertainty = 137.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3608.3748774308610 135.40489291144888 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 2 2 4 4000 0 4 4 current fit 1 3608.3748774308610 135.40489291144888 possibilities: current fit 0 3608.3748774308610 135.40489291144888 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 -9.700809 0.129033 1002.038471 9.859574 877.391300 -0.00000045 down 1.140e-08 P1 (1) 1500/1 -9.632826 0.193804 1505.034940 10.017835 3378.732011 -0.00000028 down 5.530e-09 P1 (1) 2000/1 -9.505627 0.255812 1986.573800 10.302255 1767.697065 0.00000027 up 2.780e-08 P1 (1) 2800/1 -9.428291 0.363116 2819.868435 10.345352 39655.407000 -0.00002064 down 9.710e-08 P1 (1) 3200/1 -9.308686 0.414799 3221.228915 10.784495 6001.626501 -0.00003049 down 2.300e-07 P1 (1) 3200/2 -9.345536 0.420781 3267.684505 10.690749 13648.472957 -0.00002775 down 1.200e-07 P1 (1) 3200/3 -9.340878 0.412987 3207.155465 10.688372 14412.281865 -0.00002814 down 1.770e-07 P1 (1) 3200/4 -9.351215 0.416240 3232.417130 10.752118 -850.045532 -0.00003685 down 2.470e-07 P1 (1) 3600/1 -9.030708 0.462333 3590.363860 12.003106 -42311.186700 -0.00001558 down 3.550e-06 P1 (1) 3600/2 -9.112276 0.465017 3611.207940 11.638271 -36049.950050 -0.00002618 down 1.380e-06 P1 (1) 3600/3 -9.072781 0.459693 3569.861010 11.953130 -67972.052750 -0.00002840 down 2.820e-06 P1 (1) 3600/4 -8.946746 0.471600 3662.327620 12.193827 -12998.833502 -0.00000229 down 2.730e-05 P1 (1) 4000/1 -8.609549 0.509939 3960.059535 13.533934 14403.646447 0.00001250 up 9.460e-05 P1 (1) 4000/2 -8.611229 0.521585 4050.500770 13.638009 15931.732041 0.00001124 up 1.090e-04 P1 (1) 4000/3 -8.617901 0.514730 3997.263290 13.602943 14460.798570 0.00000853 up 1.120e-04 P1 (1) 4000/4 -8.609739 0.512735 3981.769670 13.483449 19541.068185 0.00001814 up 1.180e-04 P1 (1) 500/1 -9.766206 0.064570 501.436631 9.707020 -848.793660 -0.00000023 down 7.320e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3607.60 K Uncertainty = 135.66 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3e15f8dc-6d8c-4c07-ab12-b7366feb9a41/TiN/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 71 Total wall time = 18:44:59 Total seconds = 67499 Total GPU hours = 18.75 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3607.595235149366 STD_LMP = 135.66339736086735 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.26928176 PBE_energy_eV_per_atom = -9.30002226 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.74207607 PBE_energy_eV_per_atom = -8.81311735 DH_LMP_raw_PBE = 0.52720568 eV/atom DH_LMP_PBE = 0.37487301 eV/atom DH_PBE = 0.33457224 eV/atom Cp_solid_PBE = 1.90415843e-04 eV/atom/K Cp_liquid_PBE = 9.87240294e-04 eV/atom/K Cp_avg_PBE = 2.85623765e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.48690491 eV/atom MT_PBE = 3219.76026117 K