======================================================================================================= 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: 8.6612517699999998 1.0000000000000000E-008 6.1244299100000008 -4.3306253699999999 7.5008650100000001 6.1244299100000008 -4.3306263999999999 -7.5008650200000000 6.1244309200000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.608 10.608 10.608 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 7.6971170298905475E-002 -3.8485582053022709E-002 -3.8485581899098127E-002 -1.6204268127314089E-009 6.6658984837847338E-002 -6.6658972224468871E-002 5.4426831543188198E-002 5.4426831543188212E-002 5.4426831543188212E-002 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps ['Y', 'O'] elements: ['Y', 'O'] counts: [32, 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 = 11450.458820 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -22164.038000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6011.683070 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11450.462230 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2678.478986 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 = 21126.885100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -13336.057790 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 2287.139663 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 = 30649.177200 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -1596.149424 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 25107.740700 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 4577.720980 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 = 6632.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6610.5588991802852 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 23583.181047 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 8276.901790 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -5707.759048 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = -1926.560610 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 = 9719.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.1265614961940 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 6338.486880 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 6409.086500 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = -2034.526990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 = 14250.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14249.771414164217 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 16144.238110 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -727.895720 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 = 14407.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14376.491697906613 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 5889.349321 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -11435.421545 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 1200.548070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 2090.921880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -3255.570130 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: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -3972.885910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -4124.495397 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 5822.899322 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -15909.902451 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -5034.431869 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = 7075.011780 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = -4325.180571 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.27 K Uncertainty = 106.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.0787950535487 106.60962180287522 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.0787950535487 106.60962180287522 possibilities: current fit 0 2997.0787950535487 106.60962180287522 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 -8.978655 0.127537 992.872254 15.753066 1212.722392 0.00000025 up 2.420e-08 Ia-3 (206) 1500/1 -8.904315 0.190943 1486.488225 15.956094 4672.750789 -0.00000095 down 8.700e-09 P1 (1) 2000/1 -8.827521 0.256981 2000.598310 16.204533 8876.744680 -0.00000423 down 2.760e-08 P1 (1) 2800/1 -8.512837 0.352507 2744.263950 17.590139 1728.542540 0.00000526 up 5.030e-07 P1 (1) 2800/2 -8.519196 0.355051 2764.071645 17.601000 -68.239175 -0.00000145 down 5.640e-07 P1 (1) 2800/3 -8.507451 0.360489 2806.407920 17.415929 10684.839169 0.00000842 up 2.740e-06 P1 (1) 2800/4 -8.541417 0.366197 2850.842160 17.558070 -1615.602985 -0.00000423 down 1.340e-07 P1 (1) 3200/1 -8.337487 0.403507 3141.300725 18.124855 9751.836609 0.00001711 up 3.180e-05 P1 (1) 3200/2 -8.318825 0.413186 3216.649160 18.745365 4920.450447 0.00000730 up 3.820e-05 P1 (1) 3200/3 -8.321577 0.400217 3115.682815 18.589574 5602.780969 0.00000720 up 2.930e-05 P1 (1) 3200/4 -8.312145 0.405313 3155.356465 18.364797 3692.522330 0.00001551 up 5.030e-05 P1 (1) 3600/1 -8.251444 0.459401 3576.432490 19.043108 7491.372906 0.00000589 up 7.230e-05 P1 (1) 500/1 -9.049913 0.064805 504.508229 15.533988 -612.904856 -0.00000016 down 6.500e-09 Ia-3 (206) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/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 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.45 K Uncertainty = 106.76 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/15297198-093f-4e7f-acd9-3267ceb7afda/Y16O24/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 46 Total wall time = 10:21:23 Total seconds = 37283 Total GPU hours = 10.36 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.4497708941853 STD_LMP = 106.76354131595892 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.51279078 PBE_energy_eV_per_atom = -8.55951056 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.31515656 PBE_energy_eV_per_atom = -8.36574373 DH_LMP_raw_PBE = 0.19763422 eV/atom DH_LMP_PBE = 0.11417438 eV/atom DH_PBE = 0.11030700 eV/atom Cp_solid_PBE = 2.26714031e-04 eV/atom/K Cp_liquid_PBE = 1.90585156e-04 eV/atom/K Cp_avg_PBE = 2.08649594e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.19376684 eV/atom MT_PBE = 2895.91835809 K