======================================================================================================= 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 -11.400000000000000 0.0000000000000000 11.400000000000000 0.0000000000000000 11.400000000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.400 11.400 11.400 90.000 90.000 90.000 In UNIT-cell, number of atoms: 24 8 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.7719298245614030E-002 0.0000000000000000 8.7719298245614030E-002 -0.0000000000000000 -8.7719298245614030E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 24 8 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps ['K', 'Li', 'Cl'] elements: ['K', 'Li', 'Cl'] counts: [24, 8, 32] 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 = 45701.800300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 38534.603300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 31949.519000 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 24975.333600 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 19901.847000 New scale = 1.05 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 24198.046800 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 20125.993800 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 16080.326960 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 12837.271890 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 10070.304460 New scale = 1.1 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 14292.142052 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 13046.710140 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 11308.153750 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 9854.492570 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 7338.868580 New scale = 1.15 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.15 ============================== Iteration 1 Current scale = 1.15 Pressure = 10093.356850 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = 12086.946540 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 10147.630710 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 10892.565130 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 10930.198520 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8277.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8263.3477626450895 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 19746.702800 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 16390.545620 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 13226.443700 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 9524.214090 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 6503.015390 New scale = 1.1 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3018.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3017.0881811709264 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 2166.417610 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/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 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 2994.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3003.5285582343622 500 1 0 1 625 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 2965.183300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 2286.354680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 2857.802970 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 5136.560740 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 3403.158350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 2209.551610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 2795.020480 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/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 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 752.13 K Uncertainty = 100.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 751.76584051818963 100.44766355360646 500 1 0 1 625 4 0 4 750 1 3 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 5089.018780 New scale = 1.12 ============================== Iteration 2 Current scale = 1.12 Pressure = 3335.548140 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 731.76 K Uncertainty = 50.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 732.27631057829080 49.560629686417947 500 1 0 1 625 4 0 4 750 1 3 4 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 1267.410665 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 2154.756789 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 2242.242723 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 724.54 K Uncertainty = 32.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 724.67364573239547 32.847073959706513 500 1 0 1 625 4 0 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 724.67364573239547 32.847073959706513 possibilities: current fit 0 724.67364573239547 32.847073959706513 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 -3.259299 0.129367 1008.704205 39.064011 2219.741950 0.00000324 up 5.870e-05 1500/1 -3.174072 0.189922 1480.867495 42.835976 3859.272130 0.00000062 up 1.340e-04 2000/1 -3.104302 0.251720 1962.726915 43.865193 5740.954659 0.00000349 up 5.730e-05 500/1 -3.369848 0.064345 501.711121 35.405606 -2725.600205 0.00000064 up 2.350e-06 625/1 -3.359513 0.078964 615.702796 35.046663 -723.266156 0.00000017 up 6.650e-07 625/2 -3.353384 0.077973 607.971404 35.028461 91.490854 0.00000065 up 7.360e-07 625/3 -3.352166 0.080527 627.892923 35.992258 -2055.877958 -0.00000047 down 1.300e-06 625/4 -3.349552 0.079779 622.058621 35.533119 -1326.640290 0.00000097 up 6.270e-07 750/1 -3.305864 0.094198 734.484373 37.383470 422.444722 0.00000286 up 1.090e-05 750/2 -3.296394 0.095233 742.555498 38.079409 134.701350 0.00000393 up 1.820e-05 750/3 -3.316354 0.095116 741.645698 36.974901 393.023840 0.00000172 up 1.650e-06 750/4 -3.324016 0.095587 745.314831 36.540222 -586.899003 0.00000136 up 8.310e-06 875/1 -3.275779 0.110434 861.084422 38.991788 1254.898949 0.00000086 up 4.850e-05 875/2 -3.277630 0.112700 878.751699 38.555527 1101.220981 0.00000307 up 5.030e-05 875/3 -3.275048 0.110642 862.704196 38.740860 537.735130 0.00000257 up 1.300e-05 875/4 -3.274878 0.111519 869.542176 38.810926 284.236912 0.00000377 up 1.830e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 724.56 K Uncertainty = 32.85 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 54 Total wall time = 3:20:14 Total seconds = 12014 Total GPU hours = 3.34 ====================================