======================================================================================================= 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: 10.619136630000000 0.0000000000000000 -4.3264058399999996 4.1250769099999998 -3.4931930000000002 10.124975360000001 -1.7748830699999996 -10.469241560000000 -4.3564342400000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.467 11.478 11.478 96.477 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 8.0763807041300581E-002 3.0177948589815561E-002 -1.0069248871959698E-002 -1.4029732185153952E-008 -3.5938643549559383E-002 -8.3526526435710971E-002 -3.2904471640939049E-002 7.4071589938582205E-002 -2.4714909670335829E-002 In SUPER-cell, number of atoms: 24 72 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [24, 72] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 7543.257000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19979.528500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6505.214800 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 7543.255770 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 491.285833 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 17844.638500 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -9838.448700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3843.314810 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 60324.898600 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 34657.498800 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 13738.257090 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -8064.832921 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 316.169750 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 27727.337870 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 7386.703780 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -5588.867980 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -602.323120 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7258.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7239.9415721057921 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -6188.665210 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -2070.258126 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7265.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7277.7385565619606 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -5660.263247 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 2562.242954 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7016.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7015.1395950760825 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 2327.624710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 2879.176056 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 6181.027930 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -15834.516750 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -3241.014046 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -129.639695 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -962.220833 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 6049.689090 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -15945.490840 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -6417.673690 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 2726.406263 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1746.11 K Uncertainty = 6034.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1746.1089854639999 6072.5671581480747 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -525.749390 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1745.22 K Uncertainty = 94.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1745.0853050379028 93.873799742757029 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 2210.908678 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 1994.633075 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -2306.079249 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.95 K Uncertainty = 33.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1724.8242877051887 33.734704744155330 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1724.8242877051887 33.734704744155330 possibilities: current fit 0 1724.8242877051887 33.734704744155330 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 -5.046290 0.128282 997.632529 16.460191 1406.487736 -0.00000033 down 2.990e-08 1500/1 -4.890661 0.194388 1511.723220 16.996443 10610.199325 -0.00000405 down 2.390e-09 1625/1 -4.844374 0.209170 1626.682890 17.383274 2665.537134 -0.00000991 down 1.090e-07 1625/2 -4.827157 0.208509 1621.538975 17.512228 -1045.781247 -0.00000980 down 2.000e-07 1625/3 -4.831836 0.209499 1629.243875 17.377378 6061.193830 -0.00000541 down 1.330e-09 1625/4 -4.836539 0.208082 1618.222735 17.428186 1915.924250 -0.00001301 down 3.570e-08 1750/1 -4.736911 0.223391 1737.273300 18.074761 1787.017451 0.00000231 up 7.710e-06 1750/2 -4.809598 0.223744 1740.024385 17.736172 -4676.112690 -0.00001446 down 9.740e-08 1750/3 -4.728476 0.226217 1759.251470 18.175990 391.110328 0.00000038 up 1.440e-05 1750/4 -4.716701 0.223820 1740.614205 18.243155 600.890554 0.00000098 up 1.690e-05 1875/1 -4.678734 0.239200 1860.224040 18.474201 1503.414818 0.00000157 up 1.300e-05 1875/2 -4.671097 0.237421 1846.383370 18.500724 1636.381684 0.00000634 up 1.640e-05 1875/3 -4.652502 0.238155 1852.092540 18.613877 2292.324527 0.00000473 up 2.420e-05 1875/4 -4.703024 0.245371 1908.209925 18.321874 3727.911913 0.00000145 up 1.100e-05 2000/1 -4.558267 0.251901 1958.992640 19.405324 641.234453 0.00001166 up 4.030e-05 500/1 -5.116077 0.063638 494.899438 16.152476 -169.237310 0.00000017 up 1.780e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.87 K Uncertainty = 33.69 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/cb629b1a-1068-424d-9866-9f08609b8bb9/TiAl3/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 52 Total wall time = 8:54:53 Total seconds = 32093 Total GPU hours = 8.91 ====================================