======================================================================================================= 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: 5.6215036200000004 5.6215036200000004 -8.1328438399999996 5.6215036200000004 5.6215036200000004 8.1328438399999996 8.4322554300000014 -8.4322554300000014 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.373 11.373 11.925 90.000 90.000 91.303 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 4.4472087345200355E-002 4.4472087345200355E-002 5.9296116460267140E-002 4.4472087345200355E-002 4.4472087345200355E-002 -5.9296116460267140E-002 -6.1479109870625527E-002 6.1479109870625527E-002 0.0000000000000000 In SUPER-cell, number of atoms: 48 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [48, 48] 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 = 3862.954336 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 = 21085.686500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7220.243820 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 6133.095950 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -847.795713 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 20083.779080 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -5226.269027 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 7428.456940 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 866.864879 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 = 19757.312530 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -3621.449431 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 6631.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6635.2347843133612 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 38005.437900 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 22163.554150 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 862.281706 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 10805.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10791.724410612371 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 11733.059940 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -6174.276968 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 3492.148245 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 10859.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10884.601802003175 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -6506.618394 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 3951.723210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3280.203380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 5731.399890 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -16712.144430 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -6395.290373 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 5749.855390 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -603.703837 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1428.983260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 4063.776275 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6771.420354 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -11398.270101 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -358.354000 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 2196.88 K Uncertainty = 107.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.8279646651204 107.75709289431192 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 2197.8279646651204 107.75709289431192 possibilities: current fit 0 2197.8279646651204 107.75709289431192 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 -6.076176 0.129355 1005.970084 16.848059 404.806188 -0.00000053 down 9.170e-09 P1 (1) 1500/1 -6.003921 0.191911 1492.464630 17.321805 -1146.710934 0.00000037 up 3.390e-09 P1 (1) 2000/1 -5.919634 0.256935 1998.143545 17.888947 -2172.766752 0.00000109 up 1.840e-07 P1 (1) 2000/2 -5.909800 0.256093 1991.591610 18.004752 -5043.667795 0.00000342 up 6.100e-07 P1 (1) 2000/3 -5.914453 0.257354 2001.399245 17.996195 -6168.653225 0.00000404 up 2.250e-07 P1 (1) 2000/4 -5.922651 0.261200 2031.312025 17.958089 -6339.666945 0.00000217 up 1.080e-07 P1 (1) 2400/1 -5.703889 0.309664 2408.207695 19.653903 -8000.987547 0.00001520 up 9.340e-05 P1 (1) 2400/2 -5.696905 0.303772 2362.386125 19.696101 -9300.477630 0.00001514 up 8.030e-05 P1 (1) 2400/3 -5.689349 0.301878 2347.658655 19.709809 -7785.112633 0.00001547 up 1.110e-04 P1 (1) 2400/4 -5.710712 0.307824 2393.895720 19.609323 -8862.202415 0.00001065 up 8.800e-05 P1 (1) 2800/1 -5.635413 0.360409 2802.840135 20.203603 -8391.265961 0.00001052 up 1.030e-04 P1 (1) 500/1 -6.135964 0.063512 493.926098 16.530028 -502.186798 -0.00000006 down 1.040e-08 P4/mmm (123) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/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 = 2196.83 K Uncertainty = 107.43 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/45f035f5-054a-4fcd-88be-4b06313da2fd/TiAl/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 42 Total wall time = 5:29:50 Total seconds = 19790 Total GPU hours = 5.50 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2196.8306309029704 STD_LMP = 107.43460170021586 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.91644245 PBE_energy_eV_per_atom = -5.82631966 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.68167956 PBE_energy_eV_per_atom = -5.52506457 DH_LMP_raw_PBE = 0.23476289 eV/atom DH_LMP_PBE = 0.17647267 eV/atom DH_PBE = 0.24296487 eV/atom Cp_solid_PBE = 1.47245677e-04 eV/atom/K Cp_liquid_PBE = 1.44205404e-04 eV/atom/K Cp_avg_PBE = 1.45725540e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.30125508 eV/atom MT_PBE = 3024.56264193 K