======================================================================================================= 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/9ff34b36-ec75-436c-8162-4a3475a245cd/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 = 2947.285876 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 = 20713.185100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -8112.028370 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 5477.235587 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1528.396408 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 = 16583.207240 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -9235.303920 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 2814.184190 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 = 19179.476560 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -5692.745900 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 6384.647667 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 186.427605 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/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 = 6639.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6636.9677857649513 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 24166.539740 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 1512.392950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/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 = 9730.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.0445498952377 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 40259.464500 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 19238.984400 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 7341.629505 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = -7465.085450 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = 500.830110 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14278.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14293.081898817245 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 12346.863510 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -6692.397950 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 2857.107690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14404.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14388.949374235324 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6894.108450 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -12410.759950 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -2467.595070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -4177.467100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -3618.095263 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 8483.557750 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -9523.554708 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -1157.708802 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 2296.788108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 6347.589187 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -8895.120158 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -1619.947810 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.93 K Uncertainty = 311.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2875.4869857158715 310.71518071447315 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 21689.720010 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -1410.905510 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.33 K Uncertainty = 183.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.1649217426507 186.01892796902510 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 = -5214.932239 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 6540.123580 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 230.636370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 3539.190710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 2818.113369 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.89 K Uncertainty = 115.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.0204263355658 115.04379068572860 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.0204263355658 115.04379068572860 possibilities: current fit 0 2879.0204263355658 115.04379068572860 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 -6.086160 0.128081 996.061904 16.761768 159.545830 0.00000064 up 2.480e-08 P1 (1) 1500/1 -6.007273 0.191401 1488.496960 17.160560 -1926.989007 0.00000028 up 9.920e-09 2000/1 -5.924403 0.256917 1998.001545 17.593575 -3456.646924 0.00000086 up 2.300e-08 2400/1 -5.844918 0.312029 2426.598555 17.932899 -1657.895456 -0.00000197 down 5.830e-08 P1 (1) 2400/2 -5.849680 0.314401 2445.045590 17.959922 -3605.174686 -0.00000048 down 3.390e-08 P1 (1) 2400/3 -5.837269 0.309257 2405.046195 17.988768 -3698.734107 0.00000150 up 1.810e-08 P1 (1) 2400/4 -5.829478 0.309145 2404.174445 18.090244 -6148.809960 0.00000054 up 1.770e-07 P1 (1) 2800/1 -5.736802 0.358476 2787.812450 18.539836 -5078.855542 0.00000761 up 2.810e-07 P1 (1) 2800/2 -5.706606 0.357382 2779.304320 18.445483 4578.203801 0.00001299 up 4.830e-06 P1 (1) 2800/3 -5.745967 0.361392 2810.491500 18.457541 -3416.688223 0.00000027 up 1.370e-08 P1 (1) 2800/4 -5.736888 0.358603 2788.796880 18.434672 -581.644593 0.00000571 up 8.170e-08 P1 (1) 3200/1 -5.392932 0.409472 3184.398190 20.237050 3845.533799 0.00001856 up 1.380e-04 P1 (1) 3200/2 -5.393506 0.405563 3153.998565 20.321445 1479.532930 0.00001623 up 1.200e-04 P1 (1) 3200/3 -5.392949 0.409868 3187.476605 20.405889 -315.358943 0.00001459 up 1.490e-04 P1 (1) 3200/4 -5.406401 0.417899 3249.931210 20.221808 2063.861895 0.00001313 up 1.010e-04 P1 (1) 3600/1 -5.310411 0.458533 3565.941160 20.934475 1620.513620 0.00001317 up 1.400e-04 P1 (1) 500/1 -6.156221 0.064151 498.889770 16.438050 -338.118326 -0.00000013 down 6.030e-09 P4/mmm (123) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.83 K Uncertainty = 114.77 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9ff34b36-ec75-436c-8162-4a3475a245cd/TiAl/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 58 Total wall time = 14:34:22 Total seconds = 52462 Total GPU hours = 14.57 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2879.8282596781314 STD_LMP = 114.77173393384525 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.79715290 PBE_energy_eV_per_atom = -5.83526259 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.44295896 PBE_energy_eV_per_atom = -5.53336047 DH_LMP_raw_PBE = 0.35419394 eV/atom DH_LMP_PBE = 0.20624316 eV/atom DH_PBE = 0.15395134 eV/atom Cp_solid_PBE = 1.79801301e-04 eV/atom/K Cp_liquid_PBE = 4.71505859e-04 eV/atom/K Cp_avg_PBE = 2.69701951e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.30190212 eV/atom MT_PBE = 2149.66358472 K