======================================================================================================= 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: -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 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: -5.1306536999999999 7.2558406399999997 -8.8865543599999999 -10.261309420000000 -7.2558406399999997 0.0000000000000000 -5.1306536999999999 7.2558406399999997 8.8865543599999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.567 12.567 12.567 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.2484485318855158E-002 -6.4968970637710316E-002 -3.2484485318855158E-002 4.5940004989720964E-002 -4.5939995946156810E-002 4.5940004989720964E-002 -5.6264777071593816E-002 0.0000000000000000 5.6264777071593816E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 12 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps ['K', 'Cl'] elements: ['K', '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 = 11709.448600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6696.757090 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 2390.605178 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16288.121800 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 12512.311850 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 9515.508580 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 7101.195670 New scale = 1.06 ============================== Iteration 5 Current scale = 1.06 Pressure = 4764.823100 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 10935.394680 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 9755.225050 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 7925.751170 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 6305.158050 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 4313.161170 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 8896.141840 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 7381.082530 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 6440.838160 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 5967.964830 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 4715.778922 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/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 = 8264.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8257.1299369954650 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 12826.263180 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 9256.639370 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 6327.638717 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 4071.795310 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/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 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8273.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8267.2558074123026 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6765.825174 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5018.687810 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3409.436050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/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 | 1 750 | 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 = 7548.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7554.1841016637145 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1853.201827 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2000.699176 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2098.982887 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5226.931290 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3178.550180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3946.367750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3752.951894 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1003.47 K Uncertainty = 3339.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1003.4669530880000 3343.0928452263092 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 7485.439020 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 4750.585800 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 995.96 K Uncertainty = 1871.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 995.96133237999993 1872.7793819471522 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3699.820260 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1030.76 K Uncertainty = 96.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1030.8340684087823 96.648706415131556 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2717.358220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3299.966290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3661.951400 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 999.06 K Uncertainty = 33.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 999.19399654120696 33.891191388962348 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 999.19399654120696 33.891191388962348 possibilities: current fit 0 999.19399654120696 33.891191388962348 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 -3.200890 0.125144 975.782922 41.936104 1129.339370 0.00000491 up 1.820e-05 1000/2 -3.226971 0.127615 995.045579 41.714426 -2528.309425 -0.00000057 down 8.480e-07 1000/3 -3.205428 0.130164 1014.920193 42.171180 -120.259756 0.00000087 up 2.030e-06 1000/4 -3.160509 0.127162 991.510432 43.762650 1235.269922 0.00000361 up 4.950e-05 1125/1 -3.140216 0.144363 1125.636105 44.318049 2517.121705 0.00000451 up 5.710e-05 1125/2 -3.146203 0.145805 1136.881120 44.499358 1874.396047 0.00000226 up 6.090e-05 1125/3 -3.141623 0.143923 1122.201580 44.728951 1609.491723 0.00000330 up 6.790e-05 1125/4 -3.132734 0.142250 1109.156064 44.492491 1985.594100 0.00000489 up 6.390e-05 1250/1 -3.118739 0.157900 1231.188510 45.197432 2449.080433 0.00000525 up 7.610e-05 1500/1 -3.073665 0.191852 1495.920620 47.259159 2590.940388 0.00000531 up 1.720e-04 2000/1 -3.003824 0.253861 1979.417040 51.963842 3532.793665 0.00000342 up 1.730e-04 500/1 -3.358395 0.064067 499.547940 35.175853 -1218.606369 0.00000078 up 2.340e-07 750/1 -3.313671 0.097127 757.324381 36.852486 -1708.439571 -0.00000209 down 1.030e-08 875/1 -3.284542 0.112343 875.964297 38.436138 -1510.697383 -0.00000317 down 4.840e-08 875/2 -3.285655 0.111749 871.331502 38.153059 -1737.966683 -0.00000316 down 7.610e-07 875/3 -3.272829 0.111746 871.311439 39.325235 -3462.339770 -0.00000531 down 9.590e-07 875/4 -3.280212 0.113552 885.392778 38.828685 -2684.552665 -0.00000359 down 5.080e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 999.01 K Uncertainty = 33.75 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 55 Total wall time = 2:53:37 Total seconds = 10417 Total GPU hours = 2.89 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 999.0079191459004 STD_LMP = 33.753576663866106 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.26121827 PBE_energy_eV_per_atom = -3.24074450 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.15482362 PBE_energy_eV_per_atom = -3.14024084 DH_LMP_raw_PBE = 0.10639465 eV/atom DH_LMP_PBE = 0.07010530 eV/atom DH_PBE = 0.06421431 eV/atom Cp_solid_PBE = 2.68664795e-04 eV/atom/K Cp_liquid_PBE = 1.66807359e-04 eV/atom/K Cp_avg_PBE = 2.17736077e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.10050366 eV/atom MT_PBE = 915.06066241 K