======================================================================================================= 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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [48, 48] 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 = 3260.959951 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 = 23124.013600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7912.583800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 7190.307630 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -550.769843 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 = 40290.637700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 11693.265160 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -14048.255512 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -1581.130717 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 25302.488100 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 3627.415590 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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 = 7244.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7264.6491429774733 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -9906.117940 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 1129.165474 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6970.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6966.1511132513606 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -628.032110 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6712.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6714.9238382716940 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -3282.404753 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -2917.602605 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -1910.561885 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 7577.871540 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -13013.354710 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -3420.167924 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -4471.934752 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -7345.634580 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 3295.995166 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1937.44 K Uncertainty = 33.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1937.5259714032909 33.481235345239384 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 0 4 4 current fit 1 1937.5259714032909 33.481235345239384 possibilities: current fit 0 1937.5259714032909 33.481235345239384 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 -6.093764 0.128701 1000.885155 16.789398 -109.134250 0.00000006 up 4.410e-10 1500/1 -5.935638 0.189995 1477.558065 17.275982 4125.094088 -0.00000080 down 2.780e-09 1750/1 -5.889564 0.222325 1728.985405 17.540262 2053.479487 -0.00000862 down 4.690e-08 1875/1 -5.846783 0.243776 1895.810370 17.876276 -6069.191509 -0.00001260 down 4.380e-07 1875/2 -5.867074 0.243209 1891.398945 17.784563 -5237.767853 -0.00001194 down 7.780e-07 1875/3 -5.873548 0.241934 1881.486050 17.547028 5715.149535 -0.00000637 down 5.790e-07 1875/4 -5.880548 0.242438 1885.399640 17.502059 7252.701965 -0.00000670 down 2.440e-07 2000/1 -5.778356 0.261829 2036.200165 18.239699 -8456.981301 -0.00000510 down 8.200e-06 2000/2 -5.669089 0.252230 1961.552845 18.443040 6525.298176 0.00001182 up 2.960e-05 2000/3 -5.681057 0.257692 2004.033330 18.477599 1988.539452 0.00000519 up 4.470e-05 2000/4 -5.763463 0.258055 2006.853720 18.156547 -1055.110624 0.00000234 up 9.250e-06 500/1 -6.163827 0.064171 499.050987 16.488344 -1578.198747 0.00000018 up 1.210e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/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 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1937.33 K Uncertainty = 33.39 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/2cf35d10-6f6d-4f74-a956-cab7fa275c24/TiAl/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 35 Total wall time = 20:24:49 Total seconds = 73489 Total GPU hours = 20.41 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1937.3346288556215 STD_LMP = 33.38746868526536 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.88070638 PBE_energy_eV_per_atom = -5.86874773 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.72281523 PBE_energy_eV_per_atom = -5.71362241 DH_LMP_raw_PBE = 0.15789115 eV/atom DH_LMP_PBE = 0.12993683 eV/atom DH_PBE = 0.12717101 eV/atom Cp_solid_PBE = 2.23634500e-04 eV/atom/K Cp_liquid_PBE = 2.23634500e-04 eV/atom/K Cp_avg_PBE = 2.23634500e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.15512532 eV/atom MT_PBE = 1896.09670164 K