======================================================================================================= 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 -10.344440000000001 8.0980760000000007 8.4157709999999994 0.0000000000000000 8.0980790000000002 -8.4157709999999994 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.344 11.679 11.679 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 6.1743049507738096E-002 6.1743049507738096E-002 0.0000000000000000 5.9412274004909858E-002 -5.9412251995144084E-002 -9.6670288580145453E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps ['Zr'] elements: ['Zr'] counts: [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 = -1072.276825 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 11141.066480 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11313.698010 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -423.081613 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 16750.918800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5280.847230 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 5135.241876 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -165.245622 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 11458.192470 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -9244.188760 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 767.401460 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7259.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7262.9391390605224 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -6877.386926 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 2 Current scale = 1.0125000000000004 Pressure = 3046.801474 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6965.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6974.8996962734154 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -4419.502113 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6981.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6995.3232477665397 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 3677.448987 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 4326.188957 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 2266.434869 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -6826.262200 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 2 Current scale = 1.0125000000000004 Pressure = 2812.068567 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 2633.446448 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 3890.550074 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1842.58 K Uncertainty = 6640.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1842.5794399999997 6635.2558234794606 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 2 2 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 852.387243 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 1280.892769 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -1303.414978 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -1526.022620 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1830.86 K Uncertainty = 6259.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1830.8628348399998 6268.9297429151438 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 2 2 4 2000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 2041.061180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 3.893470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = -1521.257928 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1868.40 K Uncertainty = 110.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1868.3479894543052 108.99776397966104 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 2 2 4 2000 0 4 4 current fit 1 1868.3479894543052 108.99776397966104 possibilities: current fit 1 1869.0706160853172 109.79136058591823 possibilities: 500.00000000000000 2 0 2 1 1868.2211854771620 108.75058462862783 1000.0000000000000 2 0 2 1 1865.3667588701412 101.96765338886254 1000.0000000000000 2 0 2 1 1866.8361126512380 104.32070318502116 1500.0000000000000 2 0 2 1 1860.6894702666232 86.208979307634124 1500.0000000000000 2 0 2 1 1861.2057799656454 87.675717021655075 1625.0000000000000 8 0 8 1 1857.4916140584462 62.103126243923853 1625.0000000000000 7 1 8 1 1822.3784424989251 4071.5341727978798 1750.0000000000000 6 2 8 1 1873.4670402714128 117.45232487068820 1750.0000000000000 6 2 8 1 1872.9420983735404 116.34249343495563 1875.0000000000000 4 4 8 1 1875.6807066828078 99.905011216517053 1875.0000000000000 3 5 8 1 1833.3366840231267 55.097661716047796 2000.0000000000000 0 8 8 1 1831.3532909056296 45.595871268803087 750.00000000000000 4 0 4 1 1865.9377563869512 102.32053817310778 1250.0000000000000 4 0 4 1 1858.1972505696424 80.778464336974892 1562.5000000000000 4 0 4 1 1855.8309103509027 65.052514949962898 1687.5000000000000 3 1 4 1 1911.9289713963694 239.62351779243104 1812.5000000000000 2 2 4 1 1854.9977453713132 94.338472085384851 1937.5000000000000 1 3 4 1 1848.3390049704412 59.894706333600858 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = -950.225880 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1861.57 K Uncertainty = 88.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1861.5338356655245 87.839903746108604 500 1 0 1 1000 1 0 1 1500 2 0 2 1625 4 0 4 1750 3 1 4 1875 2 2 4 2000 0 4 4 current fit 1 1861.5338356655245 87.839903746108604 possibilities: current fit 1 1861.2772940058339 87.063447416589341 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 -8.407627 0.126493 986.812425 23.860178 977.863797 -0.00000042 down 4.060e-08 1500/1 -8.335518 0.194677 1518.740350 24.025683 5754.407640 -0.00000846 down 1.530e-07 1500/2 -8.335139 0.194575 1517.947145 24.031700 4279.783325 -0.00000852 down 7.110e-09 1625/1 -8.301369 0.208087 1623.360815 24.114391 4737.029745 -0.00000217 down 1.530e-07 1625/2 -8.300888 0.205027 1599.487795 24.098305 5960.322445 -0.00000315 down 4.340e-08 1625/3 -8.308635 0.207452 1618.403825 24.120830 4512.485660 -0.00000126 down 8.840e-08 1625/4 -8.310851 0.209066 1630.993340 24.111460 4534.618880 -0.00000083 down 8.230e-08 1750/1 -8.280686 0.223686 1745.048620 24.204257 5477.216755 -0.00000171 down 2.230e-07 1750/2 -8.290198 0.223865 1746.445900 24.177514 5785.959400 -0.00000230 down 2.320e-07 1750/3 -8.247834 0.229458 1790.079445 24.666089 -6013.676035 -0.00001695 down 3.680e-06 1750/4 -8.284565 0.228072 1779.266085 24.263258 3479.747485 -0.00000348 down 2.840e-08 1875/1 -8.155432 0.238449 1860.226010 24.798194 372.765736 -0.00000315 down 2.720e-05 1875/2 -8.251342 0.240235 1874.159940 24.396880 1958.715443 -0.00000377 down 1.600e-06 1875/3 -8.262837 0.242970 1895.495975 24.377869 2934.887504 -0.00000346 down 9.930e-08 1875/4 -8.146701 0.244267 1905.614065 24.906493 -2341.736130 0.00000353 up 2.880e-05 2000/1 -8.129898 0.261016 2036.276280 24.910031 842.301204 -0.00000201 down 3.570e-05 2000/2 -8.122612 0.254490 1985.362115 24.878677 1084.800223 0.00000182 up 2.210e-05 2000/3 -8.125520 0.253180 1975.141775 24.980544 -1293.881521 -0.00000242 down 3.220e-05 2000/4 -8.143416 0.252835 1972.455205 24.845910 1720.865217 -0.00000041 down 3.540e-05 500/1 -8.479277 0.063015 491.601450 23.653601 593.585940 0.00000004 up 9.710e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1861.38 K Uncertainty = 87.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/79f8a255-f0ea-4e6a-a934-0f0f20f4fcb3/Zr2/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 49 Total wall time = 17:31:22 Total seconds = 63082 Total GPU hours = 17.52 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1861.3774088103821 STD_LMP = 87.39661447701047 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.28021963 PBE_energy_eV_per_atom = -8.28035065 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.18692864 PBE_energy_eV_per_atom = -8.19145643 DH_LMP_raw_PBE = 0.09329099 eV/atom DH_LMP_PBE = 0.08557996 eV/atom DH_PBE = 0.08118317 eV/atom Cp_solid_PBE = 1.54220761e-04 eV/atom/K Cp_liquid_PBE = 5.27290000e-04 eV/atom/K Cp_avg_PBE = 2.31331142e-04 eV/atom/K DeltaT_PBE = 33.33 K DH_raw_PBE = 0.08889421 eV/atom MT_PBE = 1765.74669266 K