======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 6.5955439999999985 4.6637540000000000 -8.5678669999999997 -6.5955440000000038 9.3275079999999999 0.0000000000000000 6.5955439999999985 4.6637540000000000 8.5678629999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.775 11.424 11.775 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.0539160306292553E-002 -5.0539172103670808E-002 5.0539183901049056E-002 3.5736582109949004E-002 7.1473180903909875E-002 3.5736598793960926E-002 -5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002 In SUPER-cell, number of atoms: 96 total: 96 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 20423.869300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -239.060990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 35740.893900 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 17246.101500 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 1436.242213 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 28105.955580 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 12555.944680 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 1038.624820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 20289.133840 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 10364.781670 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = -408.434650 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8273.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8264.5449594721122 500 1 0 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 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 20080.108000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 1966.088060 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8232.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8247.4322214333224 500 1 0 1 750 1 0 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 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 12255.745040 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -2213.790839 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/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 --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3298.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3299.1537753285802 500 1 0 1 750 1 0 1 875 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3755.795610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 847.792948 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3593.872141 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2518.672583 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -5058.586980 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 2068.936688 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3203.531142 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/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 --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 2 | 2 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 874.64 K Uncertainty = 1836.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 874.63877693400013 1843.4764513872885 500 1 0 1 750 4 0 4 875 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5453.899220 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -8799.493020 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -2921.482252 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4677.873886 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] 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/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/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 --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 2 | 2 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 909.44 K Uncertainty = 119.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 908.65669862643858 118.02172527989555 500 1 0 1 750 4 0 4 875 2 2 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4677.959648 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4599.015104 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 875.15 K Uncertainty = 38.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 875.18988732410560 38.419358971436345 500 1 0 1 750 4 0 4 875 2 2 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 875.18988732410560 38.419358971436345 possibilities: current fit 0 875.18988732410560 38.419358971436345 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 -3.479288 0.128475 999.126520 19.496724 -6754.428520 0.00000376 up 5.040e-05 1000/2 -3.484954 0.127630 992.557145 19.315384 -3417.853840 0.00000356 up 6.990e-05 1000/3 -3.478789 0.127283 989.862156 19.399453 -3725.626660 0.00000337 up 6.310e-05 1000/4 -3.480241 0.129245 1005.119064 19.450402 -5017.200143 0.00000325 up 7.470e-05 1500/1 -3.386413 0.192854 1499.795875 20.681033 -3324.920342 0.00000533 up 1.730e-04 2000/1 -3.319261 0.258651 2011.491215 21.631729 -1343.801929 0.00000516 up 2.230e-04 500/1 -3.671067 0.063167 491.238779 17.224982 -6233.027600 0.00000157 up 2.350e-07 750/1 -3.640124 0.095552 743.095137 17.300570 4978.298419 -0.00000160 down 2.170e-08 750/2 -3.643898 0.098485 765.904702 17.168911 10043.050255 -0.00000901 down 1.950e-07 750/3 -3.639087 0.094196 732.546619 17.290002 5752.381236 -0.00000170 down 4.030e-08 750/4 -3.640362 0.095951 746.194203 17.276363 5900.663365 -0.00000427 down 9.070e-08 875/1 -3.508787 0.112260 873.028985 19.052094 -5271.634712 0.00000368 up 4.740e-05 875/2 -3.508770 0.110992 863.166229 19.023324 -4561.708141 0.00000312 up 4.860e-05 875/3 -3.617930 0.111229 865.010247 17.433884 8437.204505 -0.00000743 down 1.150e-07 875/4 -3.573792 0.114871 893.331205 18.207103 -4586.958416 -0.00000449 down 1.600e-06 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 875.19 K Uncertainty = 38.75 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/22901a18-ac3b-4150-89df-86c1a2250b6f/Al/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 42 Total wall time = 24:55:59 Total seconds = 89759 Total GPU hours = 24.93 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 875.1915291135361 STD_LMP = 38.75286190773121 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.62906116 PBE_energy_eV_per_atom = -3.62406019 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.48815258 PBE_energy_eV_per_atom = -3.48339477 DH_LMP_raw_PBE = 0.14090859 eV/atom DH_LMP_PBE = 0.11206275 eV/atom DH_PBE = 0.11181959 eV/atom Cp_solid_PBE = 1.74830290e-04 eV/atom/K Cp_liquid_PBE = 1.71319672e-04 eV/atom/K Cp_avg_PBE = 1.73074981e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.14066542 eV/atom MT_PBE = 873.29246524 K