======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.282409800000000 -7.9300578000000002 8.2411572300000007 0.0000000000000000 7.9300607999999997 8.2411572300000007 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.282 11.437 11.437 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -6.3051230903153524E-002 6.3051230903153524E-002 0.0000000000000000 6.0671102446233305E-002 6.0671079493911519E-002 -9.7253466789467974E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps ['Mg'] elements: ['Mg'] counts: [60] 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 = 16469.642800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6203.277490 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -2398.211710 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 14621.090600 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 6472.760570 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -1232.706546 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 10153.415440 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 5216.990530 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 1238.704775 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 13051.352960 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 8127.099940 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 2571.088210 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7601.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7599.1764984622505 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7907.914330 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 1741.231946 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7605.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7613.0035991298455 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -4903.816260 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3499.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3507.7940438970077 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 443.006209 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1869.011744 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -632.828264 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -2442.349914 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1325.216223 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -2203.517440 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1114.09 K Uncertainty = 84.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1113.9403463365786 85.035697599570568 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1728.048038 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 455.908137 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 40.664238 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1098.70 K Uncertainty = 36.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1098.7060832039558 36.061956926077194 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1098.7060832039558 36.061956926077194 possibilities: current fit 0 1098.7060832039558 36.061956926077194 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 -1.451892 0.128605 1003.291553 24.731751 1176.920820 -0.00000547 down 3.950e-07 1000/2 -1.454239 0.127294 993.066814 24.571929 2987.609806 -0.00000394 down 1.220e-08 1000/3 -1.451204 0.129160 1007.620545 24.632332 2921.071645 -0.00000445 down 3.420e-07 1000/4 -1.450199 0.128082 999.214270 24.606957 3094.116820 -0.00000363 down 1.640e-07 1125/1 -1.334262 0.145331 1133.778885 26.777695 391.526444 0.00000268 up 8.650e-05 1125/2 -1.327757 0.141994 1107.747228 26.926526 108.075033 0.00000187 up 9.380e-05 1125/3 -1.327831 0.145698 1136.641920 26.968445 -11.396573 0.00000196 up 7.540e-05 1125/4 -1.430397 0.144886 1130.307670 24.921439 3129.564180 -0.00000549 down 1.220e-07 1250/1 -1.298803 0.160296 1250.523025 27.869623 -2823.325204 0.00000191 up 8.920e-05 1250/2 -1.299257 0.160767 1254.195835 27.719517 -1900.061179 0.00000396 up 6.860e-05 1250/3 -1.301320 0.159216 1242.101535 27.746183 -2291.798855 0.00000264 up 1.130e-04 1250/4 -1.294814 0.158446 1236.091420 27.693255 -739.453346 0.00000426 up 1.640e-04 1500/1 -1.249537 0.191644 1495.077860 28.767257 -269.706761 0.00000436 up 1.790e-04 2000/1 -1.172423 0.258416 2015.995435 30.644572 1377.231747 0.00000480 up 4.310e-04 500/1 -1.536038 0.064867 506.049298 23.642201 -295.388529 -0.00000021 down 1.110e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1098.65 K Uncertainty = 36.03 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/89336a49-d8e4-41b5-80be-2f749e62de2a/Mg2/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 39 Total wall time = 3:21:45 Total seconds = 12105 Total GPU hours = 3.36 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1098.6492970019253 STD_LMP = 36.02586853949162 SOLID (PBE present only): lammps_poteng_eV_per_atom = -1.44865958 PBE_energy_eV_per_atom = -1.35892599 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -1.33327964 PBE_energy_eV_per_atom = -1.25248385 DH_LMP_raw_PBE = 0.11537994 eV/atom DH_LMP_PBE = 0.09864433 eV/atom DH_PBE = 0.08970653 eV/atom Cp_solid_PBE = 1.55967536e-04 eV/atom/K Cp_liquid_PBE = 1.78744689e-04 eV/atom/K Cp_avg_PBE = 1.67356112e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.10644214 eV/atom MT_PBE = 999.10468601 K