======================================================================================================= 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: -2.8738322500000000 -4.9776141100000002 9.2610945400000002 3.7439999999833162E-005 -9.9552498800000002 -4.6305472700000001 11.495403880000000 -4.3319999999999999E-005 4.6305472700000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.900 10.979 12.393 99.066 85.819 86.805 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: -3.1633333616747777E-002 1.5816288268138249E-002 7.9082955501633800E-002 -3.6527214522150631E-002 -8.2185905515410884E-002 -9.1314764711096282E-003 7.8529889111004308E-002 -3.9264944555502154E-002 1.9632472277751077E-002 In SUPER-cell, number of atoms: 66 22 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [66, 22] 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 = 437.483810 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 = 16727.074100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17020.450200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -934.454594 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 = 22958.678200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -7741.011910 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 6725.213040 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -653.414233 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 28236.938300 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 1033.288622 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/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 = 6630.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.8695320562238 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 34620.460300 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 13248.355090 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -7278.190790 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 1926.211003 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/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 = 10805.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10789.063084338577 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 15521.847540 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -5243.525774 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 4177.708898 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/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 = 10877.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10866.794016390839 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 4512.156476 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 1361.450912 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -579.951146 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 7791.471630 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -14835.539580 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -3526.794840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -759.750200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -3181.475696 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/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 = 2197.50 K Uncertainty = 107.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.8607630569754 107.74245523277975 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 2196.8607630569754 107.74245523277975 possibilities: current fit 0 2196.8607630569754 107.74245523277975 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 -7.006896 0.128107 996.740387 17.117479 -826.813603 0.00000060 up 1.550e-06 1500/1 -6.918656 0.194001 1509.432400 17.390335 1416.079020 0.00000002 up 1.380e-07 2000/1 -6.808237 0.255028 1984.252965 17.755751 5170.824895 -0.00000261 down 2.560e-07 2000/2 -6.813336 0.258473 2011.063345 17.726881 5519.136095 -0.00000297 down 2.010e-07 2000/3 -6.795514 0.254422 1979.539610 17.808726 3208.976476 -0.00000169 down 4.510e-09 2000/4 -6.809681 0.259680 2020.451730 17.760284 4006.376455 -0.00000293 down 6.560e-08 2400/1 -6.535043 0.309172 2405.528835 18.828712 2981.689463 0.00002089 up 8.630e-05 2400/2 -6.508176 0.305803 2379.313830 19.110508 -3561.363270 0.00000618 up 2.460e-05 2400/3 -6.520727 0.307097 2389.378940 19.102083 -6182.818884 0.00000275 up 8.950e-05 2400/4 -6.509526 0.306116 2381.745685 19.119079 -4489.024354 0.00000586 up 6.530e-05 2800/1 -6.444352 0.358896 2792.408490 19.533029 -6272.884565 0.00000414 up 1.270e-04 500/1 -7.075539 0.064153 499.145154 16.860918 -375.297780 0.00000003 up 8.650e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/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 = 2197.07 K Uncertainty = 107.68 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5366355e-7b7b-4ef1-96c6-c0756adc2ea1/Ti6Al2/Dir_lammps/cost_table.out Collected 37 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 37 Total wall time = 19:18:45 Total seconds = 69525 Total GPU hours = 19.31 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.073881876918 STD_LMP = 107.68354699632012 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.80605057 PBE_energy_eV_per_atom = -6.79033013 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.52841875 PBE_energy_eV_per_atom = -6.54379714 DH_LMP_raw_PBE = 0.27763182 eV/atom DH_LMP_PBE = 0.20007413 eV/atom DH_PBE = 0.16897530 eV/atom Cp_solid_PBE = 1.79048409e-04 eV/atom/K Cp_liquid_PBE = 2.08740057e-04 eV/atom/K Cp_avg_PBE = 1.93894233e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.24653299 eV/atom MT_PBE = 1855.56836311 K