==================================================================================================== 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: -6.8440279999999998 -9.6789179999999995 7.9028000000000027 -3.4220170000000003 9.6789179999999995 9.8785059999999980 -12.547389000000001 3.2263060000000001 -5.9271059999999975 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.247 14.247 14.247 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.0993623466075496E-002 -1.1069161802867903E-002 -5.9773384989622765E-002 -5.0093266987595558E-002 4.8527825926672791E-002 1.4088722090346008E-002 3.8344656280264962E-002 4.9848053164344451E-002 -3.4510190652238468E-002 In SUPER-cell, number of atoms: 66 66 total: 132 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [66, 66] 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 = 21959.967100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14936.341200 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8448.620610 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2875.637760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 14448.076480 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9563.049125 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4973.399060 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 = 16585.586540 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 12455.011420 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 9923.913360 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 8266.327080 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 6538.045600 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 = 14928.537220 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 12524.416170 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 11020.536500 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 9443.489060 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 7843.381650 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/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 = 7598.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7609.8689205506835 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 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 11467.747870 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 7394.774620 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 4195.561740 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/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 = 7610.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7612.8878305907374 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 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7893.104040 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 4592.380230 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/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 = 7397.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7377.5064568384350 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 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4557.551600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4645.567140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3766.378120 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4406.848130 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 = 5219.877240 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2597.221710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1964.933930 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1186.96 K Uncertainty = 33.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1187.1858227261489 33.717705901407932 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1187.1858227261489 33.717705901407932 possibilities: current fit 0 1187.1858227261489 33.717705901407932 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 -3.217863 0.127539 990.433300 27.975670 -396.772132 0.00000362 up 1.270e-06 P1 (1) 1125/1 -3.192020 0.144059 1118.726880 28.698472 1035.002994 0.00000377 up 9.970e-07 P1 (1) 1125/2 -3.190897 0.144794 1124.437880 28.645316 818.403577 0.00000461 up 3.360e-07 P1 (1) 1125/3 -3.187538 0.141336 1097.580220 28.794392 908.123368 0.00000495 up 1.070e-06 P1 (1) 1125/4 -3.192357 0.143607 1115.213525 28.655177 1002.959890 0.00000439 up 6.790e-07 P1 (1) 1250/1 -3.132987 0.156762 1217.375250 29.812725 6591.263770 0.00001134 up 1.560e-05 P1 (1) 1250/2 -3.151669 0.157842 1225.763600 29.699403 3282.349010 0.00000618 up 3.730e-06 P1 (1) 1250/3 -3.104359 0.157302 1221.565630 30.719422 8618.710790 0.00001108 up 9.030e-05 P1 (1) 1250/4 -3.128666 0.157750 1225.048090 30.181004 5648.857695 0.00000836 up 1.230e-05 P1 (1) 1500/1 -3.053301 0.191129 1484.257675 34.032736 5168.770160 0.00000347 up 9.680e-05 P1 (1) 2000/1 -2.973755 0.255768 1986.228555 37.835813 5639.924650 0.00000163 up 3.200e-04 P1 (1) 500/1 -3.314685 0.064164 498.284592 25.123126 -887.079855 0.00000040 up 2.530e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1186.97 K Uncertainty = 33.75 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0058f070-357f-4c95-ae5a-03b7e3a075d5/NaCl/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 41 Total wall time = 9:56:52 Total seconds = 35812 Total GPU hours = 9.95 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1186.9687190548177 STD_LMP = 33.75383726561681 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.18764633 PBE_energy_eV_per_atom = -3.18948761 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.12058810 PBE_energy_eV_per_atom = -3.12424311 DH_LMP_raw_PBE = 0.06705823 eV/atom DH_LMP_PBE = 0.04243977 eV/atom DH_PBE = 0.04062603 eV/atom Cp_solid_PBE = 1.97381472e-04 eV/atom/K Cp_liquid_PBE = 1.96513950e-04 eV/atom/K Cp_avg_PBE = 1.96947711e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.06524450 eV/atom MT_PBE = 1136.24168824 K