======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: -7.6959815599999999 0.0000000000000000 -8.8865543599999999 -7.6959815599999999 0.0000000000000000 8.8865543600000017 1.0100000000790033E-006 10.883760960000000 8.8817841970012523E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.756 11.756 10.884 90.000 90.000 98.213 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -6.4968970637710316E-002 -6.4968970637710302E-002 0.0000000000000000 6.0290427766977846E-009 6.0290427675147150E-009 9.1880003950399164E-002 -5.6264777071593802E-002 5.6264777071593802E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 total: 48 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps ['K', 'Cl'] elements: ['K', 'Cl'] counts: [24, 24] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 13842.342200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8862.942900 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4445.403440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 12464.071350 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 8734.239030 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 5104.823140 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 2467.993660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 14300.553540 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 11733.151040 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 9205.884380 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 5959.545420 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 5056.701550 New scale = 1.1 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 9877.369370 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 8446.344310 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 7640.366860 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 6306.617700 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 5079.254360 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/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 = 7621.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7612.8310668138083 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 8865.475970 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 6929.233686 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 4460.745620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7617.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7631.7089710669061 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3851.696890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7368.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7389.8621885978455 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4792.621870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4613.054800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5403.172090 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 2679.856800 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3827.647590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3273.064220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2415.224906 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1307.61 K Uncertainty = 259.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1309.4219708425662 264.32684269376040 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 1729.783021 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1234.07 K Uncertainty = 57.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1233.8184858790933 57.476052298250679 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 2719.265689 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 1731.754390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 2330.438050 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.75 K Uncertainty = 33.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1224.8725952852265 33.324773590769588 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1224.8725952852265 33.324773590769588 possibilities: current fit 0 1224.8725952852265 33.324773590769588 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 -3.264316 0.127465 996.492710 38.931416 201.388067 0.00000280 up 3.150e-07 P1 (1) 1125/1 -3.239142 0.143925 1125.176205 39.998038 443.963605 0.00000355 up 1.720e-06 P1 (1) 1125/2 -3.234197 0.140789 1100.658606 40.085238 637.401996 0.00000564 up 9.300e-07 P1 (1) 1125/3 -3.231769 0.140261 1096.529175 40.050512 572.504082 0.00000409 up 1.850e-07 P1 (1) 1125/4 -3.230966 0.141473 1106.000395 40.164056 1170.060187 0.00000441 up 1.000e-06 P1 (1) 1250/1 -3.178387 0.152392 1191.367595 41.553367 2838.654029 0.00001029 up 1.450e-05 P1 (1) 1250/2 -3.192948 0.161031 1258.899710 41.952583 1529.051526 0.00000466 up 2.340e-06 P1 (1) 1250/3 -3.150799 0.156502 1223.500700 42.095576 5095.434410 0.00001444 up 5.360e-05 P1 (1) 1250/4 -3.166327 0.158274 1237.348515 41.303612 4679.608240 0.00001185 up 3.010e-05 P1 (1) 1375/1 -3.099812 0.173710 1358.023615 47.127892 2588.001490 0.00000277 up 1.570e-04 P1 (1) 1375/2 -3.094532 0.173250 1354.430645 47.215089 2606.478130 0.00000583 up 1.660e-04 P1 (1) 1375/3 -3.111666 0.176162 1377.197105 46.277552 2144.074012 0.00000282 up 9.350e-05 P1 (1) 1375/4 -3.093813 0.173572 1356.946250 46.990895 3155.551046 0.00000492 up 6.150e-05 P1 (1) 1500/1 -3.082391 0.190293 1487.663380 47.659038 3726.895546 0.00000249 up 1.350e-04 P1 (1) 2000/1 -3.005710 0.251340 1964.920005 52.973101 3742.102851 0.00000276 up 3.640e-04 P1 (1) 500/1 -3.357112 0.063516 496.550100 35.303886 -1084.322716 0.00000042 up 1.630e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1225.06 K Uncertainty = 33.31 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 48 Total wall time = 2:59:02 Total seconds = 10742 Total GPU hours = 2.98 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1225.0640750944199 STD_LMP = 33.314946732884536 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.22519058 PBE_energy_eV_per_atom = -3.20665014 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.14750149 PBE_energy_eV_per_atom = -3.13395003 DH_LMP_raw_PBE = 0.07768909 eV/atom DH_LMP_PBE = 0.05725561 eV/atom DH_PBE = 0.05226663 eV/atom Cp_solid_PBE = 2.05924337e-04 eV/atom/K Cp_liquid_PBE = 2.02745314e-04 eV/atom/K Cp_avg_PBE = 2.04334826e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.07270011 eV/atom MT_PBE = 1118.31788297 K