======================================================================================================= 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 8.3052168599999998 -8.3052168599999998 0.0000000000000000 8.3052168599999998 8.3052168599999998 12.457825289999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.745 11.745 12.458 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 6 total: 7 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.0270831924630401E-002 6.0203123943472797E-002 6.0203123943472797E-002 -0.0000000000000000 -6.0203123943472797E-002 6.0203123943472797E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 144 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps ['La', 'B'] elements: ['La', 'B'] counts: [24, 144] 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 = 6855.958034 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -38957.505600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -16932.815600 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 6855.970049 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -5397.294120 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 19014.341900 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -28782.689500 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -4985.509800 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 42036.693900 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = -8114.628762 Step reduced to 0.005 New scale = 1.0112500000000004 ============================== Iteration 3 Current scale = 1.0112500000000004 Pressure = 11363.447340 Step reduced to 0.0025 New scale = 1.0137500000000004 ============================== Iteration 4 Current scale = 1.0137500000000004 Pressure = -2743.689800 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0137500000000004 ============================== Iteration 1 Current scale = 1.0137500000000004 Pressure = 40821.514900 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = 9515.187273 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -27513.354880 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 822.639558 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 6626.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.4287004994367 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: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 28619.052250 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = 9048.885547 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = -7559.254000 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 4 Current scale = 1.0437500000000006 Pressure = 3188.948036 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 9735.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.3948848561522 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: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = 25047.087300 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = 9403.654160 New scale = 1.0637500000000006 ============================== Iteration 3 Current scale = 1.0637500000000006 Pressure = -16669.330680 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 4 Current scale = 1.0587500000000007 Pressure = 4682.732820 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 14293.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14272.598810462354 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: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -7123.041691 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -1433.090230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 14364.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14363.567386193763 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: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = -11939.528264 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 2 Current scale = 1.0387500000000007 Pressure = 8810.958920 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = 6417.241070 New scale = 1.0437500000000006 ============================== Iteration 4 Current scale = 1.0437500000000006 Pressure = -10701.188910 Step reduced to 0.00125 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = -244.812916 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 3011.368376 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 4965.545880 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: 1.0537500000000009 ============================== Iteration 1 Current scale = 1.0537500000000009 Pressure = -5013.776060 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 2 Current scale = 1.048750000000001 Pressure = 1347.728950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -724.758180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = 8221.119250 New scale = 1.058750000000001 ============================== Iteration 2 Current scale = 1.058750000000001 Pressure = -24787.820540 Step reduced to 0.005 New scale = 1.053750000000001 ============================== Iteration 3 Current scale = 1.053750000000001 Pressure = 7971.818080 Step reduced to 0.0025 New scale = 1.056250000000001 ============================== Iteration 4 Current scale = 1.056250000000001 Pressure = -9175.412170 Step reduced to 0.00125 New scale = 1.055000000000001 ============================== Iteration 5 Current scale = 1.055000000000001 Pressure = -8646.404850 New scale = 1.053750000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 2997.34 K Uncertainty = 106.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.5756441579097 106.62602056207250 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 2997.5756441579097 106.62602056207250 possibilities: current fit 0 2997.5756441579097 106.62602056207250 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 -6.861236 0.128655 998.288607 10.586736 -4805.987902 0.00000024 up 3.860e-09 1500/1 -6.758933 0.191762 1487.965905 10.700486 6909.771105 -0.00000218 down 8.430e-08 2000/1 -6.672349 0.256178 1987.798630 10.755235 25266.307000 -0.00000341 down 1.980e-08 2800/1 -6.549341 0.359544 2789.859965 11.263947 -5422.296792 -0.00002798 down 1.970e-08 2800/2 -6.409010 0.366628 2844.823070 11.588772 -10830.976100 -0.00001508 down 2.530e-06 2800/3 -6.442901 0.369395 2866.294060 11.619006 -23722.438650 -0.00002819 down 2.450e-06 2800/4 -6.541109 0.364266 2826.493460 11.338213 -11343.367034 -0.00003125 down 4.920e-07 3200/1 -5.992369 0.409501 3177.497590 12.347017 20121.766335 0.00002363 up 9.820e-05 3200/2 -5.996831 0.403374 3129.952755 12.310108 15943.915700 0.00002696 up 2.980e-05 3200/3 -5.879256 0.414679 3217.669225 12.737362 19480.412900 0.00002460 up 5.590e-05 3200/4 -5.896938 0.416315 3230.371025 12.652824 22177.976510 0.00002201 up 5.660e-05 3600/1 -5.809329 0.457982 3553.679075 13.091598 21366.373790 0.00000530 up 1.510e-04 500/1 -6.930440 0.064227 498.362200 10.416715 -331.144211 0.00000006 up 4.180e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 2997.79 K Uncertainty = 106.89 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 54 Total wall time = 22:06:44 Total seconds = 79604 Total GPU hours = 22.11 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.785167063204 STD_LMP = 106.89200018594586 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.51608832 PBE_energy_eV_per_atom = -6.52545387 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.92944747 PBE_energy_eV_per_atom = -5.95861915 DH_LMP_raw_PBE = 0.58664085 eV/atom DH_LMP_PBE = 0.48457050 eV/atom DH_PBE = 0.46476437 eV/atom Cp_solid_PBE = 1.83466681e-04 eV/atom/K Cp_liquid_PBE = 3.26885045e-04 eV/atom/K Cp_avg_PBE = 2.55175863e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.56683472 eV/atom MT_PBE = 2875.25495679 K