======================================================================================================= 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 9.6288047199999998 6.5084409900000004 -8.3387872200000004 -4.8144023599999999 6.5084409900000004 8.3387872200000004 -4.8144023599999999 6.5084409900000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.622 11.622 11.622 91.696 91.696 91.696 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 -5.9960757698767617E-002 5.9960757698767617E-002 6.9236700302160309E-002 -3.4618350151080154E-002 -3.4618350151080154E-002 5.1215542069980927E-002 5.1215542069980927E-002 5.1215542069980927E-002 In SUPER-cell, number of atoms: 36 18 total: 54 POSCAR_STRCT atoms = 54 Accepted radius = 11 with 54 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps ['In', 'Bi'] elements: ['In', 'Bi'] counts: [36, 18] 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 = 17810.839500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8186.256740 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 162.893284 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 13189.597470 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 6117.856390 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -57.204960 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 8190.580580 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3209.305667 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 15050.141330 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 8603.682910 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 5211.748400 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 2164.472610 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2288.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2285.0385517541931 500 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 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -9403.491240 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5715.503620 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -1682.720340 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2083.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2084.5293539184659 250 1 0 1 500 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 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -5475.519540 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -1664.680180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1741.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1737.7417969731980 250 1 0 1 375 1 0 1 500 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2271.805561 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2550.974218 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2184.026617 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1311.767200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1520.926162 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -2223.842453 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 2 | 2 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 501.54 K Uncertainty = 973.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 501.53704462625001 969.36719151820387 250 1 0 1 375 4 0 4 500 2 2 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 7258.614288 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 469.878759 Converged! Now running full trajectory... Completed! ============================== 750, 750, 1 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 2 | 2 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 498.94 K Uncertainty = 618.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 498.93521899999996 629.17650179660041 250 1 0 1 375 4 0 4 500 2 2 4 750 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1093.435710 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 2 | 2 | 4 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 524.70 K Uncertainty = 84.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 524.49325419438389 83.577503333339195 250 1 0 1 375 4 0 4 500 2 2 4 625 0 1 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1007.887776 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1876.160760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2488.843109 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 2 | 2 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 498.04 K Uncertainty = 32.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 498.13359108290842 32.886837276970397 250 1 0 1 375 4 0 4 500 2 2 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 498.13359108290842 32.886837276970397 possibilities: current fit 0 498.13359108290842 32.886837276970397 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 -2.918441 0.128986 1007.205005 35.245445 -1513.300440 0.00000265 up 5.660e-05 1500/1 -2.842386 0.188726 1473.690460 37.952430 532.469042 0.00000801 up 1.080e-04 2000/1 -2.797989 0.255604 1995.919065 39.953540 156.033338 0.00000439 up 2.100e-04 250/1 -3.077139 0.032179 251.275815 30.464428 362.671596 0.00000002 up 6.580e-08 375/1 -3.056324 0.047748 372.843453 31.068055 -1221.809868 0.00000045 up 3.560e-08 375/2 -3.056041 0.047874 373.832258 31.055405 -1261.079715 0.00000026 up 2.580e-07 375/3 -3.056767 0.048290 377.077929 31.007632 -1111.002496 0.00000005 up 1.290e-07 375/4 -3.055490 0.047814 373.359193 31.060117 -1049.061735 0.00000055 up 7.610e-07 500/1 -2.995412 0.063813 498.292222 32.581563 -1920.393718 0.00000264 up 2.420e-05 500/2 -3.020224 0.063419 495.213807 31.950276 -1206.442780 0.00000125 up 8.860e-07 500/3 -3.030330 0.064021 499.918723 31.579918 80.741153 0.00000095 up 2.740e-07 500/4 -3.011682 0.062631 489.060734 31.963929 927.539306 0.00000473 up 7.730e-06 625/1 -2.967343 0.080193 626.196092 33.505767 -2652.463274 0.00000205 up 2.630e-05 625/2 -2.971202 0.079889 623.827030 33.355245 -1748.437682 0.00000139 up 3.880e-05 625/3 -2.975452 0.079506 620.830624 33.233743 -1798.039677 0.00000031 up 3.930e-05 625/4 -2.974297 0.079801 623.139146 33.404644 -1367.653519 0.00000155 up 3.080e-05 750/1 -2.950990 0.096465 753.257650 33.983316 -2838.736918 0.00000172 up 5.830e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 2 | 2 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 498.15 K Uncertainty = 33.18 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/00333b8e-a90a-4c60-a9f9-87134bf63f7c/In4Bi2/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 46 Total wall time = 2:57:51 Total seconds = 10671 Total GPU hours = 2.96 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 498.15195658137543 STD_LMP = 33.18416343436359 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.04634931 PBE_energy_eV_per_atom = -2.92030950 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.98094255 PBE_energy_eV_per_atom = -2.85646209 DH_LMP_raw_PBE = 0.06540676 eV/atom DH_LMP_PBE = 0.03664967 eV/atom DH_PBE = 0.03509033 eV/atom Cp_solid_PBE = 2.07276852e-04 eV/atom/K Cp_liquid_PBE = 1.37808194e-04 eV/atom/K Cp_avg_PBE = 1.72542523e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.06384742 eV/atom MT_PBE = 476.95698172 K