======================================================================================================= 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 -10.384714499999999 7.9723232099999990 8.2850855699999997 0.0000000000000000 7.9723262400000001 -8.2850855699999997 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.385 11.498 11.498 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 6.2716963652029362E-002 6.2716963652029362E-002 0.0000000000000000 6.0349418336327454E-002 -6.0349395399642215E-002 -9.6295377210418281E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps ['Ga', 'N'] elements: ['Ga', 'N'] counts: [60, 60] 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 = 14419.498450 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28198.293900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7558.099910 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 14419.504740 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 3340.777059 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 25083.744600 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -19277.937700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3376.860303 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 26210.366000 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -18314.595300 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 2851.939194 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 42924.953400 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 7485.845706 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -37925.197500 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -16851.711390 New scale = 1.0225000000000006 ============================== Iteration 5 Current scale = 1.0225000000000006 Pressure = 14443.781732 Step reduced to 0.0025 New scale = 1.0250000000000006 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/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 = 6617.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.8655265517036 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 110441.761600 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 92895.684300 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 85178.411870 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = 56104.747200 New scale = 1.0650000000000006 ============================== Iteration 5 Current scale = 1.0650000000000006 Pressure = 58194.742200 New scale = 1.0750000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/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 = 10812.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10801.794374131432 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 97051.301900 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 51713.313400 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 63763.110000 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = 46758.765000 New scale = 1.0650000000000006 ============================== Iteration 5 Current scale = 1.0650000000000006 Pressure = 30413.916300 New scale = 1.0750000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/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 = 10861.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10864.928597039921 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -4997.309680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 5956.814040 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -37368.022600 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -3681.001370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -12098.586350 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 9032.619471 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -25136.967100 Step reduced to 0.00125 New scale = 1.0262500000000008 ============================== Iteration 4 Current scale = 1.0262500000000008 Pressure = 7645.316160 Step reduced to 0.000625 New scale = 1.0268750000000009 ============================== Iteration 5 Current scale = 1.0268750000000009 Pressure = -23767.860700 Step reduced to 0.0003125 New scale = 1.026562500000001 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: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 30674.736900 New scale = 1.0850000000000006 ============================== Iteration 2 Current scale = 1.0850000000000006 Pressure = 16802.577200 New scale = 1.0950000000000006 ============================== Iteration 3 Current scale = 1.0950000000000006 Pressure = 6348.592400 New scale = 1.1050000000000006 ============================== Iteration 4 Current scale = 1.1050000000000006 Pressure = 17687.447600 New scale = 1.1150000000000007 ============================== Iteration 5 Current scale = 1.1150000000000007 Pressure = 18150.240700 New scale = 1.1250000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.1250000000000007 ============================== Iteration 1 Current scale = 1.1250000000000007 Pressure = 2591.851100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.1250000000000007 ============================== Iteration 1 Current scale = 1.1250000000000007 Pressure = 7839.073150 New scale = 1.1350000000000007 ============================== Iteration 2 Current scale = 1.1350000000000007 Pressure = -283.007700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/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 = 2197.06 K Uncertainty = 107.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.1469986495144 108.00385155647609 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 2197.1469986495144 108.00385155647609 possibilities: current fit 0 2197.1469986495144 108.00385155647609 possibilities: === 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 2200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.026562500000001 ============================== Iteration 1 Current scale = 1.026562500000001 Pressure = 10651.766924 New scale = 1.036562500000001 ============================== Iteration 2 Current scale = 1.036562500000001 Pressure = -11787.254236 Step reduced to 0.005 New scale = 1.031562500000001 ============================== Iteration 3 Current scale = 1.031562500000001 Pressure = -19403.745020 New scale = 1.0265625000000012 ============================== Iteration 4 Current scale = 1.0265625000000012 Pressure = 6246.576440 Step reduced to 0.0025 New scale = 1.029062500000001 ============================== Iteration 5 Current scale = 1.029062500000001 Pressure = 1906.539965 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.029062500000001 ============================== Iteration 1 Current scale = 1.029062500000001 Pressure = 21626.879040 New scale = 1.039062500000001 ============================== Iteration 2 Current scale = 1.039062500000001 Pressure = 5091.768206 New scale = 1.0490625000000011 ============================== Iteration 3 Current scale = 1.0490625000000011 Pressure = -21305.219932 Step reduced to 0.005 New scale = 1.0440625000000012 ============================== Iteration 4 Current scale = 1.0440625000000012 Pressure = -11242.873170 New scale = 1.0390625000000013 ============================== Iteration 5 Current scale = 1.0390625000000013 Pressure = -12958.127950 New scale = 1.0340625000000014 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0340625000000014 ============================== Iteration 1 Current scale = 1.0340625000000014 Pressure = -4485.069460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0340625000000014 ============================== Iteration 1 Current scale = 1.0340625000000014 Pressure = 41499.665200 New scale = 1.0440625000000014 ============================== Iteration 2 Current scale = 1.0440625000000014 Pressure = 2755.277850 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.026562500000001 ============================== Iteration 1 Current scale = 1.026562500000001 Pressure = -28293.659900 Step reduced to 0.005 New scale = 1.021562500000001 ============================== Iteration 2 Current scale = 1.021562500000001 Pressure = 3671.786759 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.021562500000001 ============================== Iteration 1 Current scale = 1.021562500000001 Pressure = 31644.384200 New scale = 1.031562500000001 ============================== Iteration 2 Current scale = 1.031562500000001 Pressure = -12902.995680 Step reduced to 0.005 New scale = 1.0265625000000012 ============================== Iteration 3 Current scale = 1.0265625000000012 Pressure = 1167.756080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0265625000000012 ============================== Iteration 1 Current scale = 1.0265625000000012 Pressure = -16468.477790 Step reduced to 0.005 New scale = 1.0215625000000013 ============================== Iteration 2 Current scale = 1.0215625000000013 Pressure = -5195.485770 New scale = 1.0165625000000014 ============================== Iteration 3 Current scale = 1.0165625000000014 Pressure = 26626.284700 Step reduced to 0.0025 New scale = 1.0190625000000013 ============================== Iteration 4 Current scale = 1.0190625000000013 Pressure = 10139.287960 New scale = 1.0215625000000013 ============================== Iteration 5 Current scale = 1.0215625000000013 Pressure = 7243.176975 New scale = 1.0240625000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0240625000000012 ============================== Iteration 1 Current scale = 1.0240625000000012 Pressure = -9228.245164 Step reduced to 0.005 New scale = 1.0190625000000013 ============================== Iteration 2 Current scale = 1.0190625000000013 Pressure = 8893.749789 Step reduced to 0.0025 New scale = 1.0215625000000013 ============================== Iteration 3 Current scale = 1.0215625000000013 Pressure = 31932.235410 New scale = 1.0240625000000012 ============================== Iteration 4 Current scale = 1.0240625000000012 Pressure = 7282.180750 New scale = 1.0265625000000012 ============================== Iteration 5 Current scale = 1.0265625000000012 Pressure = -15711.969750 Step reduced to 0.00125 New scale = 1.0253125000000012 Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps ['Ga', 'N'] elements: ['Ga', 'N'] counts: [60, 60] 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/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 7 | 0 | 7 2200 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2299.86 K Uncertainty = 52.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2299.5754609311853 52.681708939078113 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 7 0 7 2200 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2299.5754609311853 52.681708939078113 possibilities: current fit 0 2299.5754609311853 52.681708939078113 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 -6.016551 0.127682 991.925290 11.987641 1630.561165 -0.00000009 down 9.690e-09 P2_1 (4) 1500/1 -5.943734 0.191896 1490.780910 12.103916 5919.453215 -0.00000015 down 9.030e-09 P1 (1) 2000/1 -5.805738 0.258266 2006.392015 12.334471 11764.516435 -0.00000147 down 1.130e-08 P1 (1) 2000/2 -5.874664 0.260284 2022.067560 12.153166 18109.872955 -0.00000220 down 2.950e-09 2000/3 -5.839099 0.255665 1986.182855 12.195695 19878.433400 -0.00000235 down 6.300e-09 P1 (1) 2000/4 -5.771359 0.255738 1986.757075 12.386316 11381.878880 -0.00000240 down 1.670e-08 P1 (1) 2000/5 -5.806384 0.258794 2010.495430 12.377600 7559.659055 -0.00000143 down 6.910e-09 2000/6 -5.747421 0.263429 2046.503810 12.494879 5677.858652 -0.00000274 down 2.940e-08 P1 (1) 2000/7 -5.869891 0.256018 1988.926735 12.174887 17707.726655 -0.00000214 down 5.630e-09 P1 (1) 2200/1 -5.809070 0.285505 2218.003225 12.274451 19317.971650 -0.00000367 down 2.000e-08 P1 (1) 2200/2 -5.765969 0.285883 2220.940210 12.479218 5101.459125 -0.00002028 down 4.970e-08 P1 (1) 2200/3 -5.774469 0.283877 2205.355185 12.347887 18838.571675 -0.00000844 down 6.890e-08 P1 (1) 2200/4 -5.686311 0.287868 2236.364160 13.342945 -55798.612300 -0.00004255 down 4.520e-07 P1 (1) 2400/1 -5.222712 0.306312 2379.650975 15.995037 25459.996070 0.00000736 up 5.710e-05 P1 (1) 2400/2 -5.209380 0.307136 2386.047815 19.363212 24132.251300 -0.00000040 down 9.510e-05 P1 (1) 2400/3 -5.193284 0.304553 2365.981900 18.956991 23772.710185 -0.00000127 down 1.260e-04 P1 (1) 2400/4 -5.197636 0.309606 2405.235020 18.967061 23268.825670 0.00000002 up 1.200e-04 P1 (1) 2800/1 -5.124896 0.363054 2820.456125 17.955527 54737.876000 -0.00000548 down 1.730e-04 P1 (1) 500/1 -6.086800 0.064539 501.387373 11.861235 -1678.556071 0.00000006 up 1.490e-09 P6_3mc (186) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 7 | 0 | 7 2200 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2299.59 K Uncertainty = 52.79 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/cost_table.out Collected 85 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 85 Total wall time = 34:07:00 Total seconds = 122820 Total GPU hours = 34.12 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2299.589388888027 STD_LMP = 52.7854788565229 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.77262604 PBE_energy_eV_per_atom = -5.67495367 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.20621167 PBE_energy_eV_per_atom = -5.10889521 DH_LMP_raw_PBE = 0.56641437 eV/atom DH_LMP_PBE = 0.52802529 eV/atom DH_PBE = 0.52766938 eV/atom Cp_solid_PBE = 1.90505384e-04 eV/atom/K Cp_liquid_PBE = 1.93385417e-04 eV/atom/K Cp_avg_PBE = 1.91945400e-04 eV/atom/K DeltaT_PBE = 200.00 K DH_raw_PBE = 0.56605846 eV/atom MT_PBE = 2298.03935434 K