======================================================================================================= 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 -11.277612840000000 0.0000000000000000 11.277612840000000 0.0000000000000000 11.277612840000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.278 11.278 11.278 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.8671247558095828E-002 0.0000000000000000 8.8671247558095828E-002 -0.0000000000000000 -8.8671247558095828E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps ['Al', 'Co'] elements: ['Al', 'Co'] counts: [64, 64] 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 = 12823.004700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -29200.309700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8019.031700 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 12823.003200 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2357.620342 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 = 29715.447400 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -13900.147390 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 8594.821670 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = -2807.226840 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 25590.837600 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -15548.344470 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 3558.996140 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 35541.723770 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -2193.407015 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 6624.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6608.1387614903570 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 38021.926200 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 3871.223250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 9726.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.4409044019812 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 50110.219000 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 28174.585800 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 940.086430 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 14248.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14304.946750120558 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 28186.321100 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 2049.079730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 14368.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14371.039163455807 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 5807.392100 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -19003.561430 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -6961.217113 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 5807.254800 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = -1559.425240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 565.948605 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 3135.955730 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5666.175110 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -17506.192860 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -5488.913800 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 5667.965970 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -1587.298720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -2368.650730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 5062.484350 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -14091.756707 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -5565.056722 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = 5086.314790 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = -733.741388 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 2996.95 K Uncertainty = 106.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.9267292600189 106.86888270828298 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 2997.9267292600189 106.86888270828298 possibilities: current fit 0 2997.9267292600189 106.86888270828298 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 -5.895539 0.128703 999.593122 12.022589 -1144.543730 0.00000026 up 1.110e-10 Pm-3m (221) 1500/1 -5.818057 0.194383 1509.711105 12.295652 -1746.765974 0.00000016 up 1.190e-08 Pm-3m (221) 2000/1 -5.727171 0.256117 1989.179105 12.613906 -1370.533868 0.00000079 up 5.040e-09 P1 (1) 2800/1 -5.518948 0.354803 2755.640585 13.412133 -1835.490189 0.00001273 up 2.690e-07 P1 (1) 2800/2 -5.536054 0.363259 2821.316980 13.380533 -4413.766006 0.00000683 up 1.210e-08 P1 (1) 2800/3 -5.534751 0.362662 2816.675630 13.390673 -3674.157894 0.00000603 up 3.300e-07 P1 (1) 2800/4 -5.535416 0.360365 2798.839200 13.397781 -5842.764449 0.00000588 up 9.880e-08 P1 (1) 3200/1 -5.205936 0.401935 3121.698495 14.170625 60805.858100 0.00005301 up 8.220e-05 P1 (1) 3200/2 -5.148473 0.409999 3184.326570 14.656060 46520.870450 0.00005279 up 1.240e-04 P1 (1) 3200/3 -5.151485 0.409080 3177.189910 14.609116 51465.603050 0.00005307 up 1.360e-04 P1 (1) 3200/4 -5.145472 0.409313 3179.001185 14.636906 50366.281700 0.00005270 up 1.050e-04 P1 (1) 3600/1 -5.025035 0.453946 3525.654825 15.847346 21018.910525 0.00002075 up 2.100e-04 P1 (1) 500/1 -5.966684 0.064129 498.068810 11.780911 -802.670611 0.00000030 up 2.670e-10 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 2996.81 K Uncertainty = 106.81 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 52 Total wall time = 23:17:32 Total seconds = 83852 Total GPU hours = 23.29 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2996.811178693273 STD_LMP = 106.80697884298115 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.53352129 PBE_energy_eV_per_atom = -5.59210406 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.13983379 PBE_energy_eV_per_atom = -5.23522292 DH_LMP_raw_PBE = 0.39368750 eV/atom DH_LMP_PBE = 0.29905421 eV/atom DH_PBE = 0.26224785 eV/atom Cp_solid_PBE = 1.85943330e-04 eV/atom/K Cp_liquid_PBE = 2.87223145e-04 eV/atom/K Cp_avg_PBE = 2.36583237e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.35688114 eV/atom MT_PBE = 2627.97602106 K