======================================================================================================= 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: 9.8000000026132739E-007 -6.9828368400000000 8.0081498599999996 10.078856990000000 -3.4914184200000000 -4.0040749299999998 4.0315416199999996 6.9828368400000000 8.0081498599999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.625 11.393 11.364 97.015 82.687 93.640 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 8.2681337246277214E-002 4.1340668623138607E-002 -7.1604136177983502E-002 -2.3868033788822726E-002 5.9670119283572132E-002 6.2436394016232855E-002 -2.0812131338744284E-002 5.2030328346860714E-002 In SUPER-cell, number of atoms: 24 48 total: 72 POSCAR_STRCT atoms = 72 Accepted radius = 11 with 72 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps ['Pu', 'Si'] elements: ['Pu', 'Si'] counts: [24, 48] 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 = 5643.728940 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -18367.882400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7269.517770 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5643.728150 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -984.223758 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 15173.199300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -8829.702960 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 2696.657380 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 20807.165400 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -1558.070125 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 12517.898730 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -6427.249610 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 2126.698255 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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 = 6621.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.2201712396363 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 30910.362700 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 16747.557340 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 1360.308283 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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 = 10794.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10811.411754448287 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 19364.089277 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 1992.064247 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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 = 10847.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10860.305954830783 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 7070.669700 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -10943.449620 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -1545.877644 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -3055.303503 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -5578.188574 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 2 Current scale = 1.0225000000000006 Pressure = 4881.598280 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3599.257020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 12299.563450 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -770.417682 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -4069.243666 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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 = 2196.65 K Uncertainty = 107.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.5450355817479 107.85675405020950 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 2197.5450355817479 107.85675405020950 possibilities: current fit 0 2197.5450355817479 107.85675405020950 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 -8.712152 0.126981 989.234860 19.587834 802.243857 0.00000011 up 2.070e-09 1500/1 -8.634169 0.193111 1504.415915 20.027632 1292.996850 -0.00000008 down 1.560e-07 2000/1 -8.532093 0.260879 2032.362345 20.748459 -4232.250229 0.00000154 up 2.120e-07 2000/2 -8.538103 0.260260 2027.539800 20.597277 1168.299237 -0.00000297 down 1.860e-07 2000/3 -8.540337 0.260961 2032.997370 20.596128 -563.420375 -0.00000207 down 1.540e-08 2000/4 -8.449580 0.256887 2001.262475 20.960593 608.198501 0.00001250 up 1.030e-06 2400/1 -8.150785 0.303482 2364.261245 22.426826 799.097874 0.00001078 up 1.020e-04 2400/2 -8.155411 0.311722 2428.446730 22.552913 -3289.822254 0.00000876 up 8.810e-05 2400/3 -8.151979 0.309038 2407.542835 22.397132 1612.462970 0.00000641 up 6.140e-05 2400/4 -8.165161 0.306766 2389.841700 22.360381 1184.628636 0.00000150 up 7.350e-05 2800/1 -8.070236 0.354834 2764.312730 23.155965 1279.611974 0.00000882 up 1.720e-04 500/1 -8.784454 0.063521 494.852570 19.230561 -174.986438 0.00000021 up 5.050e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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 = 2196.77 K Uncertainty = 107.63 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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 = 4:39:37 Total seconds = 16777 Total GPU hours = 4.66 ====================================