======================================================================================================= 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: 7.0458692000000003 7.0462305799999996 7.0462285800000002 -10.568803800000001 3.5231152899999998 7.0462285800000002 3.5229346000000001 -10.569345869999999 7.0462285800000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.204 13.182 13.182 98.212 90.001 89.997 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 4.7309043621379360E-002 -5.9136304526724200E-002 1.1827260905344840E-002 4.7306617282645527E-002 1.1826654320661380E-002 -5.9133271603306913E-002 4.7306630710145563E-002 4.7306630710145556E-002 4.7306630710145563E-002 In SUPER-cell, number of atoms: 48 144 total: 192 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [48, 144] 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 = 18901.234600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21957.873600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2146.663984 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 1 folders === Find next job to run === next job: 1 MD duplicate(s) at 500 K next job: 1 MD duplicate(s) at 1000 K next job: 1 MD duplicate(s) at 1500 K next job: 1 MD duplicate(s) at 2000 K 500, 500, 1 Adaptive temp step = 100 500 1000, 1000, 1 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 27473.741900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -14185.341600 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 5935.647500 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -4437.523776 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 1 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 30165.656200 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -7204.529690 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 10164.425600 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 1432.858601 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 1 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 46989.440000 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 11243.932500 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -19176.011900 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -3559.170687 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6634.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.7553385030415 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 54424.152200 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 24223.270600 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 222.423880 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10798.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10805.572582758683 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 19622.545300 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -9658.531409 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 3736.590600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10867.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10860.037425800223 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -799.757710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -6895.065117 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 9631.046730 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 2189.858850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 7269.019090 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -18634.131630 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -8087.418079 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 7269.142830 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 225.506023 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 9131.504560 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -17195.090774 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -3230.450730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 2901.880174 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3335.215960 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [48, 144] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 3 | 3 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2203.12 K Uncertainty = 115.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2203.4573997538982 115.96751007973452 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 3 3 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3336.483800 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.00 K Uncertainty = 107.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.3753305906971 107.62757467586341 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.3753305906971 107.62757467586341 possibilities: current fit 0 2197.3753305906971 107.62757467586341 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 -5.566168 0.127694 990.465871 11.826272 -1021.899440 0.00000068 up 1.470e-07 P1 (1) 1500/1 -5.487647 0.191114 1482.384095 12.109394 808.696612 0.00000042 up 1.560e-07 2000/1 -5.394638 0.257877 2000.231550 12.414487 5931.262170 -0.00000338 down 1.300e-07 P1 (1) 2000/2 -5.376391 0.256441 1989.097125 12.494884 3557.988223 -0.00000225 down 1.010e-07 P1 (1) 2000/3 -5.375726 0.259657 2014.035170 12.524505 728.250751 -0.00000084 down 6.880e-07 P1 (1) 2000/4 -5.386795 0.260564 2021.072100 12.484414 677.242892 -0.00000438 down 1.390e-07 P1 (1) 2400/1 -5.062900 0.308066 2389.521340 13.916307 -10510.962810 0.00001349 up 8.940e-05 P1 (1) 2400/2 -5.066152 0.307402 2384.375565 13.848862 -6152.448863 0.00001093 up 1.010e-04 P1 (1) 2400/3 -5.065088 0.311303 2414.631875 13.914778 -12083.920660 0.00000870 up 8.420e-05 P1 (1) 2400/4 -5.066909 0.307357 2384.029475 13.881394 -8034.090068 0.00000968 up 8.520e-05 P1 (1) 2800/1 -4.986843 0.359991 2792.286445 14.312450 -5056.331929 0.00001021 up 1.360e-04 P1 (1) 500/1 -5.636746 0.064260 498.436168 11.554044 162.001993 0.00000005 up 6.350e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.77 K Uncertainty = 107.55 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/4cf851c9-8da0-4609-a992-ffcf703e0987/AlNi3/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 47 Total wall time = 24:30:34 Total seconds = 88234 Total GPU hours = 24.51 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.7673108884414 STD_LMP = 107.54523563250045 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.38296829 PBE_energy_eV_per_atom = -5.19414148 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.06406615 PBE_energy_eV_per_atom = -4.90849099 DH_LMP_raw_PBE = 0.31890215 eV/atom DH_LMP_PBE = 0.25025842 eV/atom DH_PBE = 0.21700676 eV/atom Cp_solid_PBE = 1.64456263e-04 eV/atom/K Cp_liquid_PBE = 1.78762370e-04 eV/atom/K Cp_avg_PBE = 1.71609316e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.28565049 eV/atom MT_PBE = 1905.75150495 K