======================================================================================================= 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/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/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 = -16845.376400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22151.917950 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2174.220294 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 = 28228.815400 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -54988.324200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -15232.933100 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 28227.469000 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 6356.550570 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 19295.219384 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -58709.350200 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -20849.338900 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 18873.456534 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = -267.610641 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 30462.529100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -39431.189700 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -3197.674822 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/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 = 6628.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.7355955214744 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 82326.360000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -3448.799194 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/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 = 9712.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.7741984352142 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 67608.780260 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -7788.112690 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 37761.177200 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 18324.589600 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = 11727.956090 New scale = 1.0325000000000002 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/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 = 14311.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14321.257109753009 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -20128.156180 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 1004.034260 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/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 = 14452.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14394.435823490385 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 16284.411300 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -43355.416700 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -16064.466950 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = -1624.670690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 15719.918240 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -50641.250500 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = -30981.588400 New scale = 1.0200000000000007 ============================== Iteration 4 Current scale = 1.0200000000000007 Pressure = 2770.383299 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = 9866.231430 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = -48172.271700 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 3 Current scale = 1.0250000000000008 Pressure = -4440.907130 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 4318.600650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -5756.473344 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 28441.829800 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 22107.095200 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 5162.165150 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = -1059.456050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -15995.138180 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 10105.755500 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 13022.544000 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -19043.659997 Step reduced to 0.00125 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -21214.616236 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 1 | 3 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3186.26 K Uncertainty = 10625.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3186.2592651790419 10614.320330755700 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 4544.709120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -7508.805520 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 31055.393400 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 16099.077900 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = 475.598741 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 6359.560210 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -44178.964300 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -11545.638748 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 6819.245490 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -5812.378592 Step reduced to 0.00125 New scale = 1.0337500000000004 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3116.44 K Uncertainty = 117.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3117.5291996806668 116.32252201424556 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3117.5291996806668 116.32252201424556 possibilities: current fit 0 3117.5291996806668 116.32252201424556 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 -11.600854 0.129622 1006.994997 12.872046 4472.865962 -0.00000034 down 1.290e-09 1500/1 -11.517091 0.196480 1526.392260 13.052077 -4173.476524 -0.00000181 down 1.080e-08 2000/1 -11.420858 0.257691 2001.923775 13.227951 -4665.163966 0.00000095 up 6.770e-08 2800/1 -11.241514 0.358118 2782.113630 13.469661 14963.933676 -0.00000848 down 7.070e-08 2800/2 -11.254329 0.359154 2790.160530 13.438098 16972.996975 -0.00000882 down 5.480e-08 2800/3 -11.237431 0.356487 2769.439315 13.476953 12671.767635 -0.00000745 down 1.180e-07 2800/4 -11.210355 0.360308 2799.128575 13.601482 -4567.947593 -0.00001927 down 8.290e-08 3200/1 -10.751923 0.409041 3177.716200 14.455605 2118.138092 0.00002213 up 2.440e-05 3200/2 -11.123906 0.413724 3214.099045 13.713026 6249.543854 -0.00000772 down 2.290e-07 3200/3 -10.889991 0.409198 3178.941170 14.197778 -6762.855027 0.00000724 up 6.950e-06 3200/4 -10.765883 0.405116 3147.230290 14.428048 -4886.989468 0.00002253 up 3.050e-05 3600/1 -10.677500 0.462836 3595.636925 14.789163 -11381.798392 0.00001377 up 5.110e-05 3600/2 -10.636848 0.461748 3587.181120 14.909003 -17456.017515 0.00001975 up 3.280e-05 3600/3 -10.655773 0.467479 3631.708200 14.847779 -17422.109280 0.00001357 up 2.970e-05 3600/4 -10.656603 0.466649 3625.261480 14.835232 -9900.170365 0.00001160 up 4.870e-05 500/1 -11.669055 0.064144 498.317220 12.758088 853.020019 0.00000016 up 5.050e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.23 K Uncertainty = 116.41 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 73 Total wall time = 17:06:32 Total seconds = 61592 Total GPU hours = 17.11 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3117.2321323714923 STD_LMP = 116.41075445711067 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.22012708 PBE_energy_eV_per_atom = -11.24908794 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.80801111 PBE_energy_eV_per_atom = -10.85075896 DH_LMP_raw_PBE = 0.41211597 eV/atom DH_LMP_PBE = 0.31853041 eV/atom DH_PBE = 0.30474342 eV/atom Cp_solid_PBE = 1.96183016e-04 eV/atom/K Cp_liquid_PBE = 3.88726736e-04 eV/atom/K Cp_avg_PBE = 2.92454876e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.39832898 eV/atom MT_PBE = 2982.30859540 K