======================================================================================================= 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: -7.3447990000000001 -7.9330369999999997 1.5117130000000003 5.4240290000000000 -7.9330309999999997 -5.1779539999999997 6.9695330000000002 -3.9656660000000001 8.1260240000000010 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.916 10.916 11.416 77.400 93.425 82.639 In UNIT-cell, number of atoms: 4 6 total: 10 Inverse Matrix is: -6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002 -6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002 2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002 In SUPER-cell, number of atoms: 60 90 total: 150 POSCAR_STRCT atoms = 150 Accepted radius = 11 with 150 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 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 = 2648.244258 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 36841.225400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21281.441700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 4645.300699 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 47918.439600 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5050.031383 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 21374.968300 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 7764.011070 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = -4845.879639 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 110597.911700 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 75388.704300 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 36150.600900 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 7685.261353 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = -618.557827 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/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 = 6617.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6610.6732991606186 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: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 44210.167100 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 50602.126800 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 20186.774940 New scale = 1.0850000000000002 ============================== Iteration 4 Current scale = 1.0850000000000002 Pressure = 18353.166800 New scale = 1.0950000000000002 ============================== Iteration 5 Current scale = 1.0950000000000002 Pressure = 4921.948800 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10787.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10799.835267134218 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 29126.498800 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 24875.924300 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 3912.063120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10877.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10842.510012206300 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -4729.469910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 14269.418400 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = -17720.680743 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -3269.459270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -4562.767569 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 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/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 0 | 3 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2052.89 K Uncertainty = 9724.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2052.8926386813996 9731.7007393471413 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 0 3 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 6588.897510 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -12807.088270 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -14463.480824 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = 11253.617900 Step reduced to 0.0025 New scale = 1.0625000000000004 ============================== Iteration 5 Current scale = 1.0625000000000004 Pressure = 1974.717060 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -16426.602721 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -2299.355470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -1882.177140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 12618.253800 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -1001.767020 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.72 K Uncertainty = 107.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.9885087651878 107.86295603526123 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2196.9885087651878 107.86295603526123 possibilities: current fit 0 2196.9885087651878 107.86295603526123 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 -7.346652 0.129897 1008.287063 9.002483 1545.672440 -0.00000034 down 2.170e-08 1500/1 -7.275930 0.195054 1514.053745 9.125033 8563.676755 -0.00000116 down 1.230e-08 2000/1 -7.056148 0.258475 2006.336155 10.761398 -2995.492430 0.00000208 up 1.270e-06 2000/2 -7.033646 0.254167 1972.900155 10.940277 12373.847747 0.00000364 up 2.570e-06 2000/3 -7.058587 0.257857 2001.540540 10.930709 3565.489296 0.00000102 up 1.220e-07 2000/4 -7.059091 0.256827 1993.542030 10.706846 13168.923628 -0.00000084 down 1.520e-07 2400/1 -6.939458 0.306597 2379.868620 12.133264 7611.790770 0.00000026 up 1.470e-05 2400/2 -6.946891 0.310060 2406.747665 11.727982 24139.094841 0.00000220 up 1.700e-05 2400/3 -6.947760 0.308846 2397.329250 11.677298 23860.609145 0.00000071 up 9.640e-06 2400/4 -6.951492 0.312320 2424.297290 12.201877 8358.174268 0.00000055 up 2.090e-05 2800/1 -6.851830 0.363832 2824.138915 12.701667 11477.414910 -0.00000094 down 3.850e-05 500/1 -7.412918 0.063252 490.977754 8.874151 -889.476521 0.00000012 up 7.190e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.97 K Uncertainty = 107.71 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/072be738-fbcc-4d3d-ad65-b9bd5c3ac3d1/Al4O6/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 48 Total wall time = 50:18:08 Total seconds = 181088 Total GPU hours = 50.30 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.969826623806 STD_LMP = 107.70945184940459 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.05178592 PBE_energy_eV_per_atom = -7.06236220 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.93788667 PBE_energy_eV_per_atom = -6.94430280 DH_LMP_raw_PBE = 0.11389925 eV/atom DH_LMP_PBE = 0.03022374 eV/atom DH_PBE = 0.03438389 eV/atom Cp_solid_PBE = 2.27645050e-04 eV/atom/K Cp_liquid_PBE = 1.90732500e-04 eV/atom/K Cp_avg_PBE = 2.09188775e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.11805940 eV/atom MT_PBE = 2500.50931609 K