======================================================================================================= 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: -6.4658740000000003 6.7195320000000009 6.4008880000000010 -9.0522210000000012 -2.2398440000000002 -6.4008870000000044 -2.5863470000000008 -8.9593760000000007 6.4008909999999934 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.311 11.311 11.311 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9569919158793913E-002 -6.9397902930300667E-002 -1.9827963636520268E-002 5.1514577192745083E-002 -1.7171552661051852E-002 -6.8686094978973794E-002 5.2076102349538349E-002 -5.2076102349538349E-002 5.2076102349538349E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps ['Mo'] elements: ['Mo'] counts: [91] 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 = -10914.207100 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19200.164790 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3952.175878 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 27514.097600 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -34883.266500 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -5052.265080 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 27514.099800 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 11068.437953 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 54468.133500 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -6368.986511 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 20883.456480 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = 8789.491120 New scale = 1.0125 ============================== Iteration 5 Current scale = 1.0125 Pressure = -6369.368390 Step reduced to 0.00125 New scale = 1.01125 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 18498.931510 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = -35439.313600 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 3 Current scale = 1.01625 Pressure = -9958.687110 New scale = 1.0112500000000002 ============================== Iteration 4 Current scale = 1.0112500000000002 Pressure = 18190.513509 Step reduced to 0.0025 New scale = 1.0137500000000002 ============================== Iteration 5 Current scale = 1.0137500000000002 Pressure = 5752.939168 New scale = 1.01625 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/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 = 6618.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.7834810834420 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: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 48455.053350 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -1508.106790 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9766.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9706.4537814464366 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 43428.737700 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 939.032920 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14277.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14296.690601692453 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -13313.409977 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 7192.440490 Step reduced to 0.0025 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = -4930.468703 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14406.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14408.664672767109 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 11467.367810 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -28944.935940 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -8073.740200 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 11906.353100 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 1079.087481 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 4256.741131 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -1057.151860 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = -12989.675330 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = 13285.464290 Step reduced to 0.0025 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -2420.796726 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 7471.994510 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = -31740.952290 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = -6987.974250 New scale = 1.0312500000000004 ============================== Iteration 4 Current scale = 1.0312500000000004 Pressure = 8844.394760 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = 2048.045392 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -5463.412090 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = 13543.162620 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = 4742.451210 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2874.58 K Uncertainty = 311.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.9260276513060 305.58267944920351 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 19380.392860 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -31676.082700 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = -4918.615688 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.34 K Uncertainty = 183.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.6565905043381 185.40085465257860 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -481.340360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 7750.799790 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -36444.330800 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -15594.395880 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = 8774.348730 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 5 Current scale = 1.0237500000000004 Pressure = -4159.321820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = -7511.560150 Step reduced to 0.005 New scale = 1.0187500000000005 ============================== Iteration 2 Current scale = 1.0187500000000005 Pressure = 19479.740600 Step reduced to 0.0025 New scale = 1.0212500000000004 ============================== Iteration 3 Current scale = 1.0212500000000004 Pressure = 5483.868058 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = -4731.672637 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.05 K Uncertainty = 115.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.8679570086188 115.69473117960300 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.8679570086188 115.69473117960300 possibilities: current fit 0 2879.8679570086188 115.69473117960300 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 -10.706236 0.123388 959.847005 16.138151 1930.677899 0.00000151 up 1.600e-08 1500/1 -10.626655 0.190037 1478.309710 16.477141 -17958.557650 0.00000397 up 4.310e-08 2000/1 -10.551848 0.259649 2019.831885 16.594970 -8234.579922 0.00000058 up 7.470e-08 2400/1 -10.482789 0.309901 2410.746885 16.551153 21228.183365 -0.00000963 down 4.690e-08 2400/2 -10.487767 0.307733 2393.879490 16.614008 14695.713197 -0.00000431 down 7.400e-08 2400/3 -10.488694 0.307743 2393.958395 16.489141 29273.947250 -0.00001450 down 7.930e-08 2400/4 -10.474680 0.302728 2354.946510 16.626773 13897.928531 -0.00000259 down 1.590e-07 2800/1 -10.370466 0.360158 2801.697075 16.937009 8558.124465 -0.00002565 down 8.420e-08 2800/2 -10.397016 0.360386 2803.470360 16.769839 22144.718450 -0.00001577 down 1.920e-08 2800/3 -10.363472 0.361670 2813.456395 16.965086 7473.623859 -0.00003304 down 2.450e-07 2800/4 -9.990898 0.364279 2833.755445 18.175033 -15666.198625 0.00001063 up 4.360e-05 3200/1 -9.888456 0.409046 3181.999025 18.591761 -14607.255385 0.00000996 up 7.880e-05 3200/2 -9.899071 0.408978 3181.470980 18.613367 -21859.368910 0.00001209 up 6.790e-05 3200/3 -9.908003 0.415003 3228.343460 18.557159 -19414.791315 0.00001189 up 6.210e-05 3200/4 -9.894298 0.413125 3213.730715 18.618568 -21006.226320 0.00001419 up 8.380e-05 3600/1 -9.812662 0.459011 3570.683495 19.014822 -24388.128300 0.00001200 up 7.710e-05 500/1 -10.782834 0.066123 514.374378 15.963287 1543.084027 -0.00000028 down 2.800e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.55 K Uncertainty = 115.33 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 73 Total wall time = 10:30:28 Total seconds = 37828 Total GPU hours = 10.51 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2879.5480883511436 STD_LMP = 115.33121285544661 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.43557637 PBE_energy_eV_per_atom = -10.58008230 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.90843462 PBE_energy_eV_per_atom = -10.10300756 DH_LMP_raw_PBE = 0.52714176 eV/atom DH_LMP_PBE = 0.41541221 eV/atom DH_PBE = 0.36534519 eV/atom Cp_solid_PBE = 1.72877535e-04 eV/atom/K Cp_liquid_PBE = 2.34469780e-04 eV/atom/K Cp_avg_PBE = 2.03673658e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.47707474 eV/atom MT_PBE = 2532.49428912 K