======================================================================================================= 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: -3.6526781399999999 -2.1088745100000001 10.331335500000000 3.6526781399999999 -10.544372550000000 2.0400000000364571E-006 9.7404750399999998 4.2177490200000003 4.3047203200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.159 11.159 11.454 93.990 90.000 85.904 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -3.1982666685873309E-002 3.7099906329603714E-002 7.6758432481072614E-002 -1.1079105668151889E-002 -8.1985531755078153E-002 2.6589909782597350E-002 8.3223816417581462E-002 -3.6184268007644132E-003 3.2565841206879706E-002 In SUPER-cell, number of atoms: 107 total: 107 POSCAR_STRCT atoms = 107 Accepted radius = 11 with 107 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps ['V'] elements: ['V'] counts: [107] 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 = -860.804617 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 38404.405400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6072.436970 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 16131.642830 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 4942.046308 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 40362.858800 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -4853.278140 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 26712.863940 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -8602.908245 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 9070.093820 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -102.757731 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/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 = 6628.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.1006369494753 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 31876.998784 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -1611.235361 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10797.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10815.027070282891 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 19876.950500 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -13505.114150 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 1174.134872 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10851.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10853.234848334787 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5301.215190 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 13993.325610 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 6003.248158 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -1910.527990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -6397.186421 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 14476.368480 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 7425.038942 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -2776.507730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4190.859580 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 3394.003846 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 3468.227016 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2861.867180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.79 K Uncertainty = 107.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.1770115784739 107.57912963118987 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.1770115784739 107.57912963118987 possibilities: current fit 0 2197.1770115784739 107.57912963118987 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 -8.976804 0.127919 994.267304 13.875655 -577.307491 0.00000017 up 4.650e-08 1500/1 -8.907432 0.192194 1493.855320 14.059608 5970.915740 -0.00000027 down 9.900e-09 2000/1 -8.826493 0.256150 1990.965250 14.220091 17129.310100 -0.00000471 down 9.850e-08 2000/2 -8.829468 0.256395 1992.869745 14.223490 15005.649850 -0.00000498 down 6.080e-08 2000/3 -8.828492 0.261850 2035.270175 14.280386 9150.129225 -0.00001365 down 7.550e-08 2000/4 -8.830374 0.259869 2019.868935 14.245910 12730.332985 -0.00000861 down 9.160e-08 2400/1 -8.524234 0.307219 2387.910370 15.266088 -7284.979875 0.00000357 up 1.110e-04 2400/2 -8.520809 0.305092 2371.372940 15.263974 -7528.189248 0.00000327 up 7.350e-05 2400/3 -8.526921 0.308132 2395.002980 15.253005 -7459.378460 0.00000337 up 7.920e-05 2400/4 -8.520284 0.308339 2396.614255 15.267155 -7012.453095 0.00000456 up 5.880e-05 2800/1 -8.454053 0.360427 2801.478215 15.564131 -8835.136328 0.00000373 up 1.340e-04 500/1 -9.044296 0.064343 500.117549 13.629885 754.589350 -0.00000006 down 5.250e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.18 K Uncertainty = 107.62 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/cost_table.out Collected 40 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 40 Total wall time = 9:25:56 Total seconds = 33956 Total GPU hours = 9.43 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.1772579770077 STD_LMP = 107.6182940820435 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.82833435 PBE_energy_eV_per_atom = -8.73629383 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.52329953 PBE_energy_eV_per_atom = -8.45485364 DH_LMP_raw_PBE = 0.30503481 eV/atom DH_LMP_PBE = 0.24898516 eV/atom DH_PBE = 0.22539054 eV/atom Cp_solid_PBE = 1.43341729e-04 eV/atom/K Cp_liquid_PBE = 1.36906542e-04 eV/atom/K Cp_avg_PBE = 1.40124136e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.28144019 eV/atom MT_PBE = 1988.96579447 K