======================================================================================================= 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 -11.400000000000000 0.0000000000000000 11.400000000000000 0.0000000000000000 11.400000000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.400 11.400 11.400 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.7719298245614030E-002 0.0000000000000000 8.7719298245614030E-002 -0.0000000000000000 -8.7719298245614030E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps ['Li', 'K', 'Cl'] elements: ['Li', 'K', 'Cl'] counts: [16, 16, 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 = 23841.802400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 18538.590000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 13562.042530 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 9389.426690 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 6105.528210 New scale = 1.05 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 15596.370210 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 11863.046140 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 9897.833010 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 8046.749050 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 5499.481570 New scale = 1.1 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 10426.779540 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 8533.148020 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 6455.937770 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 5129.508510 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 4446.036940 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1400000000000001 ============================== Iteration 1 Current scale = 1.1400000000000001 Pressure = 9818.238780 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = 6621.485170 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 6721.361170 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 6716.885540 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 6880.125900 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8259.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8275.0406960118144 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 8446.067330 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5548.295500 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3397.183590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3020.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3016.7202030191365 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3236.811160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2218.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2215.7855744875765 500 1 0 1 625 0 1 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3886.847340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4714.021530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3246.983446 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2927.501113 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2139.948372 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3804.448300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 478.54 K Uncertainty = 124.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 477.21188942413391 125.42014620244991 500 3 1 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 300.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1005.775418 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 514.01 K Uncertainty = 51.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 514.17567529268456 51.602896020752333 300 1 0 1 500 3 1 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1782.483520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -169.225968 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1105.556108 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/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 --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 519.69 K Uncertainty = 38.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 519.80463703520149 38.303333680978213 300 4 0 4 500 3 1 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 519.80463703520149 38.303333680978213 possibilities: current fit 0 519.80463703520149 38.303333680978213 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 -3.337569 0.126550 986.744730 35.726469 2116.773737 0.00000209 up 5.550e-05 P1 (1) 1500/1 -3.247936 0.188281 1468.072395 38.890108 2284.816411 0.00000330 up 1.910e-04 P1 (1) 2000/1 -3.186483 0.255627 1993.190820 40.410916 5170.225945 0.00000265 up 2.570e-04 P1 (1) 300/1 -3.475563 0.038836 302.815574 30.967029 -630.842046 -0.00000077 down 1.670e-06 P1 (1) 300/2 -3.476452 0.039129 305.094940 30.464808 -881.439757 -0.00000097 down 3.000e-08 P1 (1) 300/3 -3.475104 0.038917 303.446610 30.898846 -2611.969364 0.00000015 up 8.480e-07 P1 (1) 300/4 -3.471304 0.039014 304.203599 30.912154 -1782.938459 -0.00000028 down 1.600e-06 P1 (1) 500/1 -3.436854 0.063760 497.151377 32.554200 -1431.589221 0.00000224 up 1.330e-06 P1 (1) 500/2 -3.440275 0.063881 498.098039 32.199834 -2035.172556 0.00000118 up 2.240e-07 P1 (1) 500/3 -3.438643 0.064410 502.219410 32.698577 -2584.492501 0.00000064 up 1.390e-06 P1 (1) 500/4 -3.439250 0.064130 500.041364 32.300764 -556.214516 0.00000077 up 3.940e-06 P1 (1) 625/1 -3.413061 0.078515 612.204925 32.471779 498.533737 0.00000165 up 1.550e-05 P1 (1) 625/2 -3.410753 0.081176 632.950053 33.275321 -1340.974092 0.00000096 up 5.990e-06 P1 (1) 625/3 -3.411690 0.080537 627.967504 32.994115 145.064982 0.00000182 up 1.330e-05 P1 (1) 625/4 -3.407821 0.078196 609.710678 33.290813 -930.315525 0.00000276 up 2.120e-05 P1 (1) 750/1 -3.389323 0.094987 740.638293 33.739398 -418.273210 0.00000230 up 7.710e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/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 --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 519.80 K Uncertainty = 38.20 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 50 Total wall time = 2:51:42 Total seconds = 10302 Total GPU hours = 2.86 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 519.8008178599932 STD_LMP = 38.200595173287276 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.43611070 PBE_energy_eV_per_atom = -3.43050383 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.41359694 PBE_energy_eV_per_atom = -3.40846843 DH_LMP_raw_PBE = 0.02251377 eV/atom DH_LMP_PBE = 0.00397372 eV/atom DH_PBE = 0.00349535 eV/atom Cp_solid_PBE = 1.92015430e-04 eV/atom/K Cp_liquid_PBE = 1.78785485e-04 eV/atom/K Cp_avg_PBE = 1.85400457e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.02203540 eV/atom MT_PBE = 457.22607071 K