======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.144488000000001 0.0000000000000000 9.1620240000000006 0.0000000000000000 11.643280000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.144 9.162 11.643 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 2 2 8 total: 14 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002 0.0000000000000000 0.10914618865875050 -0.0000000000000000 -9.8575699434017769E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 8 8 8 32 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 11 with 56 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps ['Cs', 'Ti', 'Al', 'O'] elements: ['Cs', 'Ti', 'Al', 'O'] counts: [8, 8, 8, 32] 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 = 3091.622482 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 = 6455.813982 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4779.451890 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1358.737060 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3091.432872 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 6627.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.1785575251297 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 19421.580500 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 13653.825470 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -3625.658930 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 9737.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.0095776061189 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 22322.611000 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 5537.564420 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 8169.502330 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 4641.261520 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 14294.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14295.124613268532 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 9297.495410 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -1590.343600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/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 = 14380.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14377.982561823723 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 8551.192108 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 3700.354200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6355.918510 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 4495.191440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -7778.336159 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -13837.032734 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 2414.723630 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 8853.593600 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -1462.252400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2347.808240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -495.038660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2702.84 K Uncertainty = 440.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2703.3015173373387 440.31256064293319 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 8813.647893 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 1635.867837 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/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2745.44 K Uncertainty = 246.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2745.5567504770061 244.85549154683051 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -3558.442463 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1844.718470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -3054.235790 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/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.16 K Uncertainty = 113.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2799.4277904565633 114.50751406481953 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2799.4277904565633 114.50751406481953 possibilities: current fit 0 2799.4277904565633 114.50751406481953 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 -7.331426 0.130757 1020.696118 19.707712 1816.264743 -0.00000085 down 3.710e-08 P1 (1) 1500/1 -7.260330 0.190029 1483.372075 19.962206 -1334.381420 -0.00000021 down 1.080e-08 P1 (1) 2000/1 -7.190376 0.255447 1994.028300 20.445929 -3942.293565 0.00000157 up 1.850e-07 P1 (1) 2400/1 -7.130743 0.300834 2348.319685 20.481762 -3869.081083 -0.00000007 down 1.150e-07 P1 (1) 2400/2 -7.090259 0.306171 2389.981090 20.664021 1619.482006 -0.00000015 down 1.190e-08 P1 (1) 2400/3 -7.093628 0.309471 2415.740295 20.922260 3169.120241 -0.00000413 down 4.390e-07 P1 (1) 2400/4 -7.140560 0.309408 2415.247955 20.200940 2068.382330 -0.00000083 down 4.570e-08 P1 (1) 2800/1 -6.998514 0.355225 2772.900635 21.432369 -1294.492227 0.00000108 up 2.090e-06 P1 (1) 2800/2 -6.895894 0.358406 2797.726665 22.596625 7921.684670 0.00000146 up 1.160e-05 P1 (1) 2800/3 -6.878507 0.350543 2736.352610 22.504799 10695.066848 0.00000759 up 3.340e-05 P1 (1) 2800/4 -7.079229 0.361939 2825.307365 20.735939 2125.634262 -0.00000528 down 7.680e-08 P1 (1) 3200/1 -6.787713 0.413702 3229.369305 23.329573 9542.886740 -0.00000235 down 6.860e-05 P1 (1) 3200/2 -6.751575 0.408143 3185.979900 23.691026 12588.025750 0.00000042 up 2.240e-05 P1 (1) 3200/3 -6.761855 0.410615 3205.273320 23.440171 8811.345714 0.00000498 up 5.800e-05 P1 (1) 3200/4 -6.769464 0.408643 3189.878890 23.798174 9638.523568 0.00001332 up 6.620e-05 P1 (1) 3600/1 -6.701367 0.458157 3576.385975 24.544339 9863.698996 0.00000410 up 7.360e-05 P1 (1) 500/1 -7.389617 0.063464 495.402683 19.489245 356.211784 0.00000026 up 1.470e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.02 K Uncertainty = 114.67 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7a519317-e76b-476f-ab42-8a438207512d/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 47 Total wall time = 6:38:57 Total seconds = 23937 Total GPU hours = 6.65 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2799.016929991645 STD_LMP = 114.66953872270844 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.09619046 PBE_energy_eV_per_atom = -7.10074176 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.80968016 PBE_energy_eV_per_atom = -6.81511931 DH_LMP_raw_PBE = 0.28651030 eV/atom DH_LMP_PBE = 0.18462264 eV/atom DH_PBE = 0.18373480 eV/atom Cp_solid_PBE = 1.50443342e-04 eV/atom/K Cp_liquid_PBE = 2.31635379e-04 eV/atom/K Cp_avg_PBE = 1.91039361e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.28562245 eV/atom MT_PBE = 2785.55656971 K