======================================================================================================= 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 12.222068000000000 4.7563219999999999 10.474530000000000 0.0000000000000000 -9.5126439999999999 5.2372649999999998 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.222 11.504 10.859 85.587 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2049297755702826E-002 -8.4098595511405652E-002 -0.0000000000000000 7.6375741918730491E-002 3.8187870959365246E-002 8.1819214227903170E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] 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 = -21841.920590 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 18387.326690 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -1954.978290 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 22618.034300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -62842.514200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -22046.167900 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 22618.034300 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 88.883635 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 35372.941000 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -49915.272100 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = -10023.344300 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = 35372.914700 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 5 Current scale = 1.0025 Pressure = 12567.889046 New scale = 1.005 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 22648.920350 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -57395.594800 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -17644.627100 New scale = 1.0050000000000001 ============================== Iteration 4 Current scale = 1.0050000000000001 Pressure = 22620.034580 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 5 Current scale = 1.0075 Pressure = 2936.269804 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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 = 6607.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.0103287669353 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: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 65649.537200 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -564.448470 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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 = 9726.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.2910329699971 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 47675.560100 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -7137.424720 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 28666.356700 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 10172.098710 New scale = 1.0275 ============================== Iteration 5 Current scale = 1.0275 Pressure = 4404.772550 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/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 = 14262.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14290.131606057443 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -28696.009510 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -2185.769710 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14391.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14410.189191547788 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -15174.506250 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 26455.079800 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 19344.984300 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = -13340.818330 Step reduced to 0.00125 New scale = 1.01625 ============================== Iteration 5 Current scale = 1.01625 Pressure = 5328.153550 Step reduced to 0.000625 New scale = 1.0168750000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0168750000000002 ============================== Iteration 1 Current scale = 1.0168750000000002 Pressure = 10581.893010 New scale = 1.0268750000000002 ============================== Iteration 2 Current scale = 1.0268750000000002 Pressure = -53027.120500 Step reduced to 0.005 New scale = 1.0218750000000003 ============================== Iteration 3 Current scale = 1.0218750000000003 Pressure = -23039.644740 New scale = 1.0168750000000004 ============================== Iteration 4 Current scale = 1.0168750000000004 Pressure = 11239.867520 Step reduced to 0.0025 New scale = 1.0193750000000004 ============================== Iteration 5 Current scale = 1.0193750000000004 Pressure = -8549.703018 Step reduced to 0.00125 New scale = 1.0181250000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0181250000000004 ============================== Iteration 1 Current scale = 1.0181250000000004 Pressure = -214.867284 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 4176.346778 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -7013.523834 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 21063.151500 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 12752.409660 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 8885.167450 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -17404.022984 Step reduced to 0.00125 New scale = 1.0237500000000002 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 2 | 2 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.54 K Uncertainty = 812.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.5386141572740 810.15408758135811 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 2 2 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -11911.696918 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 11178.429310 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 13653.072100 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = -5346.641792 Step reduced to 0.00125 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = -1440.943603 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 10568.222670 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -53409.190700 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -16918.715560 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 2217.085340 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.23 K Uncertainty = 106.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.5834557336166 106.74391113809595 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.5834557336166 106.74391113809595 possibilities: current fit 0 2997.5834557336166 106.74391113809595 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 -11.594845 0.128506 998.322664 12.961634 -104.658807 0.00000029 up 8.450e-09 1500/1 -11.522428 0.192435 1494.973335 13.116298 -5658.209185 0.00000096 up 5.100e-08 2000/1 -11.430258 0.257341 1999.209865 13.239480 -2051.489801 0.00000055 up 1.600e-08 2800/1 -11.258216 0.358363 2784.016205 13.454017 7490.951204 -0.00000506 down 4.460e-08 2800/2 -11.252195 0.359476 2792.662700 13.445530 9771.612610 -0.00000029 down 7.490e-08 2800/3 -11.249723 0.356432 2769.017395 13.423432 15546.288375 -0.00000470 down 8.770e-09 2800/4 -11.243933 0.362203 2813.848925 13.521192 -968.211300 -0.00002789 down 1.240e-07 3200/1 -10.802439 0.409407 3180.566025 14.261964 -5435.709640 0.00001872 up 5.220e-05 3200/2 -10.797716 0.403765 3136.729030 14.290116 -5230.555472 0.00002176 up 4.100e-05 3200/3 -10.795323 0.412089 3201.394510 14.350947 -9723.881835 0.00001017 up 4.670e-05 3200/4 -10.796499 0.413885 3215.352095 14.320215 -9245.713755 0.00001296 up 1.500e-05 3600/1 -10.692547 0.463344 3599.581690 14.593600 -10493.318452 0.00001474 up 7.030e-05 500/1 -11.667121 0.064422 500.473931 12.840510 -1124.715846 -0.00000016 down 4.780e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.17 K Uncertainty = 106.53 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b680951e-57dd-454a-b102-301912f0bfcf/W8C4/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 61 Total wall time = 40:22:57 Total seconds = 145377 Total GPU hours = 40.38 ====================================