======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps ['C', 'B', 'Ta'] elements: ['C', 'B', 'Ta'] counts: [16, 16, 32] 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 = -22165.484000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 10342.342250 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -6017.003885 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 2104.937282 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 27406.620100 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -42202.021000 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -8544.618920 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 27406.596600 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 9113.941760 New scale = 1.00125 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 28828.124600 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -38424.809100 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -6577.294399 New scale = 1.0012500000000002 ============================== Iteration 4 Current scale = 1.0012500000000002 Pressure = 28828.572700 Step reduced to 0.0025 New scale = 1.0037500000000001 ============================== Iteration 5 Current scale = 1.0037500000000001 Pressure = 10227.777745 New scale = 1.00625 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 23591.071000 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -41848.568800 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -10579.448960 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 25764.570830 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 13316.917830 New scale = 1.0112500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/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 = 6636.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6604.0667962608532 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 58129.377900 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -13208.239530 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 25056.030900 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 6706.957490 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = -4324.630290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/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 = 9734.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9743.3064416497709 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 47588.479300 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 686.485140 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12763.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12774.184093747383 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 40234.938600 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = -13463.773068 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = 32407.473700 Step reduced to 0.0025 New scale = 1.0387500000000003 ============================== Iteration 4 Current scale = 1.0387500000000003 Pressure = -2582.160720 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17732.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17679.028248168965 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = -12469.292302 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = 20381.754430 Step reduced to 0.0025 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = -7619.575120 Step reduced to 0.00125 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 4038.810660 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/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 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17762.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17715.520399705594 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 4876.292000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -1410.722170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -1532.987200 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 8465.617040 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -41767.385400 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -14518.762850 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 17130.198900 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = 4106.252110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -5309.252245 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 20041.553280 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 6460.346410 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 1089.257700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 9564.835670 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -17426.636697 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -20974.544860 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = 15220.162080 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = 876.354044 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.84 K Uncertainty = 105.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.5158383636845 105.38845312979390 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.5158383636845 105.38845312979390 possibilities: current fit 0 3797.5158383636845 105.38845312979390 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 -10.396140 0.128879 1004.903654 11.916173 -416.121852 0.00000069 up 9.710e-09 1500/1 -10.309284 0.194625 1517.537825 12.125545 -5467.267541 0.00000079 up 4.040e-09 2000/1 -10.237349 0.256831 2002.578640 12.228125 1946.466019 -0.00000194 down 6.680e-09 2800/1 -10.104799 0.361368 2817.680055 12.450563 11279.211878 -0.00000972 down 3.170e-08 3600/1 -9.732742 0.454964 3547.469110 13.175360 6243.076898 0.00000597 up 6.520e-07 3600/2 -9.733015 0.468870 3655.894180 13.173634 1668.698067 0.00000592 up 2.610e-06 3600/3 -9.620754 0.451867 3523.320245 13.317069 5809.061520 0.00002363 up 9.750e-07 3600/4 -9.928685 0.457078 3563.955030 12.879703 -215.247403 -0.00001985 down 3.740e-08 4000/1 -9.260043 0.510609 3981.345000 14.208798 445.126835 0.00002581 up 6.660e-05 4000/2 -9.242578 0.512255 3994.183585 14.384160 -14453.814455 0.00001765 up 4.530e-05 4000/3 -9.263440 0.505640 3942.606490 14.198947 2931.387843 0.00003407 up 3.870e-05 4000/4 -9.279637 0.507504 3957.140705 14.200520 2936.313067 0.00001749 up 6.000e-05 4400/1 -9.152860 0.563187 4391.313880 14.572085 2251.588505 0.00002442 up 6.030e-05 500/1 -10.462004 0.063850 497.856895 11.774489 977.855568 -0.00000021 down 5.500e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.36 K Uncertainty = 105.37 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f01ae979-231d-4e10-95ed-f85f53415f70/C16B16Ta32/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 65 Total wall time = 8:37:47 Total seconds = 31067 Total GPU hours = 8.63 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.3648143581827 STD_LMP = 105.37252659694944 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.74598730 PBE_energy_eV_per_atom = -9.77510346 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.23765059 PBE_energy_eV_per_atom = -9.30241570 DH_LMP_raw_PBE = 0.50833672 eV/atom DH_LMP_PBE = 0.40647858 eV/atom DH_PBE = 0.37082963 eV/atom Cp_solid_PBE = 2.14861472e-04 eV/atom/K Cp_liquid_PBE = 2.94429199e-04 eV/atom/K Cp_avg_PBE = 2.54645336e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.47268776 eV/atom MT_PBE = 3464.32857547 K