======================================================================================================= 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 -3.9999999970063982E-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: -3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002 5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002 -6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-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/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 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 = 21150.658700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 13128.224960 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7134.042230 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 1830.982690 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 15176.220990 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 10304.963200 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 6777.270650 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 4137.016580 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 = 14599.832970 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 12974.430870 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 9064.919830 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 8018.500850 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 5924.103590 New scale = 1.11 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 14133.902710 New scale = 1.12 ============================== Iteration 2 Current scale = 1.12 Pressure = 11210.379220 New scale = 1.1300000000000001 ============================== Iteration 3 Current scale = 1.1300000000000001 Pressure = 8936.003900 New scale = 1.1400000000000001 ============================== Iteration 4 Current scale = 1.1400000000000001 Pressure = 6103.901400 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 5486.808890 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 8267.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8258.0189742597959 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 8026.054300 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 4109.080180 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 8239.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8243.7410364325915 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7115.789940 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3058.000290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 7542.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7563.4298427762087 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4359.228840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4236.209660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3035.536270 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 = 3808.163050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3985.578640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3420.702400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 1127.85 K Uncertainty = 428.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1129.9450016089597 430.80369385902429 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 8927.807470 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 7003.394260 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 5288.713550 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 2760.075867 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 993.14 K Uncertainty = 75.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 993.33741705910188 75.333891334859729 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 7007.909770 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5407.740170 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 2627.716050 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 980.95 K Uncertainty = 46.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 981.14515049112367 46.686342594374651 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1402.439550 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 = 4701.798410 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 = 1766.818250 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/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 974.63 K Uncertainty = 32.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 974.81712059169354 32.992431752793955 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 1 974.81712059169354 32.992431752793955 possibilities: current fit 0 974.81712059169354 32.992431752793955 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 -3.473404 0.127664 995.427229 28.866846 4511.726149 0.00000845 up 7.310e-06 P1 (1) 1000/2 -3.470439 0.123230 960.851771 29.007977 3976.650377 0.00000819 up 1.070e-05 P1 (1) 1000/3 -3.478928 0.126051 982.853597 28.871068 2055.388409 0.00000657 up 9.700e-06 P1 (1) 1000/4 -3.480300 0.126123 983.414361 28.831648 3408.782784 0.00000679 up 1.890e-06 P1 (1) 1125/1 -3.417759 0.143873 1121.812810 31.684766 3338.804970 0.00000332 up 8.540e-05 P1 (1) 1125/2 -3.410030 0.140099 1092.384341 31.895775 2740.674106 0.00000419 up 7.700e-05 P1 (1) 1125/3 -3.415688 0.144014 1122.913640 31.977016 1848.348532 0.00000414 up 7.220e-05 P1 (1) 1125/4 -3.410960 0.139799 1090.045044 32.070622 3361.460596 0.00000354 up 8.240e-05 P1 (1) 1250/1 -3.391288 0.158617 1236.779600 32.855388 2870.063069 0.00000503 up 7.340e-05 P1 (1) 1500/1 -3.360483 0.188249 1467.824840 34.090314 3524.491794 0.00000319 up 7.450e-05 P1 (1) 2000/1 -3.293348 0.257052 2004.297340 36.944310 3918.625883 0.00000309 up 3.750e-04 P1 (1) 500/1 -3.596838 0.063750 497.076346 25.118755 -933.048101 0.00000059 up 1.090e-07 P1 (1) 750/1 -3.549081 0.095852 747.379684 26.833142 -1014.167226 0.00000228 up 3.770e-08 P1 (1) 875/1 -3.524072 0.111087 866.173785 27.672938 -414.814486 0.00000275 up 2.940e-07 P1 (1) 875/2 -3.519392 0.111221 867.221357 27.812009 -592.049050 0.00000395 up 7.040e-08 P1 (1) 875/3 -3.523896 0.111738 871.247529 27.640874 -919.177179 0.00000265 up 1.420e-07 P1 (1) 875/4 -3.521747 0.112081 873.921323 27.763777 -962.656925 0.00000363 up 5.990e-07 ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 974.72 K Uncertainty = 32.92 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/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 = 3:24:54 Total seconds = 12294 Total GPU hours = 3.42 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 974.7215043240989 STD_LMP = 32.92396076262496 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.50805659 PBE_energy_eV_per_atom = -3.18880189 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.47002953 PBE_energy_eV_per_atom = -3.13728237 DH_LMP_raw_PBE = 0.03802706 eV/atom DH_LMP_PBE = 0.01859418 eV/atom DH_PBE = 0.03208664 eV/atom Cp_solid_PBE = 2.39075371e-04 eV/atom/K Cp_liquid_PBE = 1.49582352e-04 eV/atom/K Cp_avg_PBE = 1.94328861e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.05151952 eV/atom MT_PBE = 1682.00707756 K