======================================================================================================= 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: 6.2555641600000005 -6.5009738099999996 6.7656542399999999 8.7577872499999998 2.1669912700000000 -6.7656542399999999 2.5022230900000011 8.6679650800000001 6.7656542399999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.277 11.277 11.277 92.288 87.712 92.288 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 5.1236449407458057E-002 7.1731029170441274E-002 2.0494579762983217E-002 -5.3246448945118693E-002 1.7748836601634250E-002 7.0995285546752954E-002 4.9268455275558579E-002 -4.9268455275558592E-002 4.9268455275558579E-002 In SUPER-cell, number of atoms: 78 78 total: 156 POSCAR_STRCT atoms = 156 Accepted radius = 11 with 156 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps ['B', 'N'] elements: ['B', 'N'] counts: [78, 78] solid atom IDs: 1:156 liquid atom IDs: 157:312 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 = 7128.777860 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -46883.114300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -20738.282900 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 7128.777860 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -7237.751338 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 12063.392840 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -46671.970000 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -17293.728000 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 12063.392970 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = -2841.406976 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0037500000000004 ============================== Iteration 1 Current scale = 1.0037500000000004 Pressure = 21830.158458 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = -4709.428430 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0137500000000004 ============================== Iteration 1 Current scale = 1.0137500000000004 Pressure = 31292.368000 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = 21968.940310 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -6004.981630 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 12994.986100 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = 3291.054592 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/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 = 6630.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.6619355278463 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: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 19484.457800 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 15672.817600 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -8057.652600 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 5707.800020 Step reduced to 0.0025 New scale = 1.0487500000000005 ============================== Iteration 5 Current scale = 1.0487500000000005 Pressure = 6837.888970 New scale = 1.0512500000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/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 = 10786.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10818.109058796128 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: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 15049.011760 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -2507.517250 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/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 = 10879.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10864.843309391488 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: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 736.270420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 3996.677900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 5928.193620 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -3925.061400 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps ['B', 'N'] elements: ['B', 'N'] counts: [78, 78] solid atom IDs: 1:156 liquid atom IDs: 157:312 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 /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 0 | 3 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2052.89 K Uncertainty = 9764.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2052.8926386813996 9726.5974160367587 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 0 3 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 1300 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = -21725.095229 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 2 Current scale = 1.0362500000000006 Pressure = -10858.983300 New scale = 1.0312500000000007 ============================== Iteration 3 Current scale = 1.0312500000000007 Pressure = 7843.697670 Step reduced to 0.0025 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = -2041.041049 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 11126.666000 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -17931.682920 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = -5904.794610 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = -6677.382065 New scale = 1.0362500000000008 ============================== Iteration 5 Current scale = 1.0362500000000008 Pressure = 845.431880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 11607.457700 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = -10175.974617 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 3 Current scale = 1.041250000000001 Pressure = 123.625180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = 2939.676420 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/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 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9599.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9572.6443053392341 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 1192.039340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = -634.387550 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps ['B', 'N'] elements: ['B', 'N'] counts: [78, 78] solid atom IDs: 1:156 liquid atom IDs: 157:312 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 /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 3 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2443.86 K Uncertainty = 499.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2376.5895329259997 500.56053983623906 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 2 2 === 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = -17426.109069 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = -10923.058840 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = 3999.943480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = -2352.614020 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 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 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.17 K Uncertainty = 112.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2318.7682452345589 112.37783071533890 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.7682452345589 112.37783071533890 possibilities: current fit 0 2318.7682452345589 112.37783071533890 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 -8.656440 0.127099 986.441580 9.438494 -3558.240708 0.00000079 up 2.750e-08 1500/1 -8.526867 0.194015 1505.793140 9.357111 28743.304050 -0.00000651 down 7.780e-09 2000/1 -8.297398 0.260832 2024.373520 10.227787 865.215364 -0.00000464 down 2.290e-06 2000/2 -8.293738 0.256752 1992.706060 10.291065 2664.645874 -0.00000210 down 1.050e-06 2000/3 -8.244893 0.258055 2002.823490 10.176334 4624.625633 -0.00000789 down 2.170e-06 2000/4 -8.277011 0.257341 1997.276795 10.522049 -13974.795735 -0.00000622 down 1.710e-06 2400/1 -8.230170 0.309777 2404.245300 10.496215 -21.181779 -0.00001344 down 3.440e-06 2400/2 -8.195441 0.309181 2399.622520 10.480844 -3482.888690 -0.00000921 down 2.020e-06 2400/3 -8.232059 0.314678 2442.279135 10.510706 3910.641476 -0.00001615 down 5.580e-06 2400/4 -8.196151 0.311656 2418.825400 10.487824 -1829.026025 -0.00000699 down 3.200e-06 2800/1 -8.112439 0.361576 2806.271890 10.912310 5258.980425 -0.00001398 down 1.460e-05 2800/2 -8.121031 0.359464 2789.874650 11.012215 -8381.499715 -0.00001648 down 4.800e-06 2800/3 -8.111486 0.364778 2831.120330 10.768296 -1844.282125 -0.00000532 down 9.270e-06 2800/4 -8.117619 0.365576 2837.316775 10.788331 -2931.361675 -0.00000803 down 7.660e-06 500/1 -8.721810 0.064391 499.751854 9.378557 840.032636 -0.00000020 down 1.540e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 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 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.65 K Uncertainty = 112.58 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/6c36a18f-3ab4-4496-acc4-eee23ba4c43e/B2N2/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 59 Total wall time = 64:15:17 Total seconds = 231317 Total GPU hours = 64.25 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2318.654512737154 STD_LMP = 112.5832639567877 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.26754147 PBE_energy_eV_per_atom = -8.13657222 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.21873665 PBE_energy_eV_per_atom = -8.07485050 DH_LMP_raw_PBE = 0.04880483 eV/atom DH_LMP_PBE = -0.03444157 eV/atom DH_PBE = -0.02152468 eV/atom Cp_solid_PBE = 2.95944174e-04 eV/atom/K Cp_liquid_PBE = 2.24345820e-04 eV/atom/K Cp_avg_PBE = 2.60144997e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.06172172 eV/atom MT_PBE = 1449.07125085 K