======================================================================================================= 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: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -3.9999999970063982E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002 5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002 -6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 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 = 11130.403200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4479.581024 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 16882.566900 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 10835.840978 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 5057.790980 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = 862.151435 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 12502.378463 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 8861.497240 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 5649.703070 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 3705.506110 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 20183.740580 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 16075.189286 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 13586.061440 New scale = 1.1 ============================== Iteration 4 Current scale = 1.1 Pressure = 10954.976840 New scale = 1.11 ============================== Iteration 5 Current scale = 1.11 Pressure = 9425.301800 New scale = 1.12 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7576.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7610.8828950406469 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7833.480460 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3763.916010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/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 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7347.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7342.8957470310752 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 284.004420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/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 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1387.72 K Uncertainty = 7146.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7138.4091550021330 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 569.283449 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1929.110879 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 948.275576 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5492.562810 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2012.155900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1504.144770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1825.824629 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 2 | 2 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1331.81 K Uncertainty = 186.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1330.9220189400505 185.88576138861237 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 2 2 4 1500 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3816.464850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2662.901880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3302.259300 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1375.51 K Uncertainty = 40.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1375.7196218360057 40.073297230465535 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 0 4 4 2000 0 1 1 current fit 1 1375.7196218360057 40.073297230465535 possibilities: current fit 0 1375.7196218360057 40.073297230465535 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 -3.613807 0.127861 996.961132 25.425594 -223.546688 0.00000124 up 6.190e-08 P1 (1) 1250/1 -3.545412 0.158197 1233.499655 27.017859 2020.763454 0.00000540 up 1.520e-07 P1 (1) 1250/2 -3.554996 0.160759 1253.475700 27.051949 -235.476917 0.00000347 up 4.930e-08 P1 (1) 1250/3 -3.555837 0.160422 1250.853215 26.869107 -1441.941319 0.00000314 up 1.920e-07 P1 (1) 1250/4 -3.559339 0.160493 1251.400820 26.784550 -14.617937 0.00000296 up 9.680e-08 P1 (1) 1375/1 -3.510717 0.173521 1352.990285 28.013290 1454.469619 0.00000395 up 1.280e-06 P1 (1) 1375/2 -3.486701 0.173696 1354.354680 28.196664 5969.003990 0.00000780 up 1.110e-05 P1 (1) 1375/3 -3.496333 0.175085 1365.185110 28.394021 3299.383861 0.00000501 up 8.310e-07 P1 (1) 1375/4 -3.479014 0.169010 1317.815010 28.268280 6305.514843 0.00001000 up 6.120e-06 P1 (1) 1500/1 -3.424113 0.192568 1501.504060 29.648218 9014.372350 0.00001381 up 1.240e-04 P1 (1) 1500/2 -3.410853 0.193756 1510.767165 30.929943 5580.999585 0.00000491 up 7.330e-05 P1 (1) 1500/3 -3.414649 0.194734 1518.391790 29.943429 7881.854940 0.00001199 up 9.480e-05 P1 (1) 1500/4 -3.419401 0.192736 1502.808040 30.054559 7024.617780 0.00001294 up 7.980e-05 P1 (1) 2000/1 -3.320926 0.253599 1977.372610 34.620085 5151.266118 0.00000394 up 1.680e-04 P1 (1) 500/1 -3.699712 0.063815 497.582143 23.506045 -1037.886056 0.00000014 up 4.100e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1375.78 K Uncertainty = 40.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/34dcf46d-c608-44f6-9f07-ed445f59d733/NaCl/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 43 Total wall time = 3:04:13 Total seconds = 11053 Total GPU hours = 3.07 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1375.7822445080192 STD_LMP = 40.15820192890368 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.52995163 PBE_energy_eV_per_atom = -3.17932082 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.43784042 PBE_energy_eV_per_atom = -3.09725658 DH_LMP_raw_PBE = 0.09211121 eV/atom DH_LMP_PBE = 0.05567141 eV/atom DH_PBE = 0.04562443 eV/atom Cp_solid_PBE = 2.24060406e-04 eV/atom/K Cp_liquid_PBE = 2.13217254e-04 eV/atom/K Cp_avg_PBE = 2.18638830e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.08206423 eV/atom MT_PBE = 1127.49587761 K