======================================================================================================= 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 -4.0000000005591119E-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: -3.6528167390066126E-002 -7.3056371757575581E-002 -3.6528204367509455E-002 5.1658672331042675E-002 -5.1658681901504223E-002 5.1658646184028566E-002 -6.3268682862437170E-002 0.0000000000000000 6.3268682862437170E-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/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 24840.516200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 17592.677700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 11214.257700 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 5660.517600 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 725.517444 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 19694.180930 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 15036.469800 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 12601.496529 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 10064.593040 New scale = 1.08 ============================== Iteration 5 Current scale = 1.08 Pressure = 7569.700000 New scale = 1.09 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 13284.768810 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 11469.845910 New scale = 1.11 ============================== Iteration 3 Current scale = 1.11 Pressure = 9403.597602 New scale = 1.12 ============================== Iteration 4 Current scale = 1.12 Pressure = 5569.445810 New scale = 1.1300000000000001 ============================== Iteration 5 Current scale = 1.1300000000000001 Pressure = 5665.208280 New scale = 1.1400000000000001 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 = 8422.884180 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = 7548.238130 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 9695.998290 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 8703.853250 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 9033.888100 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/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 = 8281.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8258.4281152995172 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 12114.244580 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 7599.941884 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 3822.918060 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/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 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8259.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8280.1415021647299 500 1 0 1 750 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 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 9747.667100 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 6753.562930 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 3816.359640 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/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 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7546.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7539.2472238799755 500 1 0 1 750 1 0 1 875 1 0 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3687.441210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2429.366110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3577.659970 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 3431.262439 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 4918.008290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 5209.720410 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 2467.015620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/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 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1130.17 K Uncertainty = 429.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1127.2038479935718 425.56672405017969 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 6669.445010 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 3456.621470 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/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 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 993.35 K Uncertainty = 76.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 993.14840514854188 76.020793107515374 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 4119.057000 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 980.88 K Uncertainty = 46.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 980.75326987226470 46.685509151603313 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1125 0 1 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 4523.771500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 4290.143370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 4011.496780 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 974.73 K Uncertainty = 33.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 974.76224852914970 32.981438213184184 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 974.76224852914970 32.981438213184184 possibilities: current fit 0 974.76224852914970 32.981438213184184 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 -3.135654 0.125316 977.117806 31.055964 4451.567151 0.00000728 up 1.270e-05 P1 (1) 1000/2 -3.169691 0.128494 1001.902514 29.695537 1258.063443 0.00000275 up 1.770e-06 P1 (1) 1000/3 -3.122833 0.124488 970.667086 31.461923 4025.062745 0.00000794 up 3.950e-05 P1 (1) 1000/4 -3.121066 0.130668 1018.850257 32.741855 2116.054327 0.00000269 up 5.500e-05 P1 (1) 1125/1 -3.098126 0.144256 1124.801030 33.368383 2884.081057 0.00000355 up 6.700e-05 P1 (1) 1125/2 -3.114997 0.145075 1131.187590 31.749002 4691.790785 0.00000772 up 3.840e-05 P1 (1) 1125/3 -3.102074 0.143790 1121.167985 33.089616 3596.731373 0.00000429 up 7.810e-05 P1 (1) 1125/4 -3.099171 0.142506 1111.153888 33.315535 3273.556355 0.00000330 up 6.050e-05 P1 (1) 1250/1 -3.074958 0.159256 1241.756925 34.321559 3215.651322 0.00000535 up 5.660e-05 P1 (1) 1500/1 -3.038514 0.191186 1490.725300 36.556116 3473.055834 0.00000195 up 1.170e-04 P1 (1) 2000/1 -2.976508 0.256278 1998.264445 38.216889 4882.318226 0.00000293 up 2.730e-04 P1 (1) 500/1 -3.317203 0.064829 505.489718 24.746293 885.022064 -0.00000076 down 4.280e-08 P1 (1) 750/1 -3.273270 0.096512 752.525771 26.017736 673.808831 -0.00000224 down 2.990e-08 P1 (1) 875/1 -3.239608 0.112184 874.730130 27.334597 -1896.595961 -0.00000319 down 1.240e-07 P1 (1) 875/2 -3.205642 0.113169 882.410817 29.413644 -4526.791828 -0.00000091 down 1.760e-06 P1 (1) 875/3 -3.216842 0.113634 886.032752 28.864878 -4815.442530 -0.00000291 down 1.880e-07 P1 (1) 875/4 -3.231125 0.110495 861.560348 27.893469 -2648.392879 -0.00000267 down 1.930e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 974.81 K Uncertainty = 32.90 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 56 Total wall time = 2:04:11 Total seconds = 7451 Total GPU hours = 2.07 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 974.8082786036588 STD_LMP = 32.89895986028907 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.21830044 PBE_energy_eV_per_atom = -3.21684213 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.12606263 PBE_energy_eV_per_atom = -3.12394803 DH_LMP_raw_PBE = 0.09223781 eV/atom DH_LMP_PBE = 0.06944482 eV/atom DH_PBE = 0.07010112 eV/atom Cp_solid_PBE = 2.83976759e-04 eV/atom/K Cp_liquid_PBE = 1.71882969e-04 eV/atom/K Cp_avg_PBE = 2.27929864e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.09289411 eV/atom MT_PBE = 984.02086188 K