======================================================================================================= 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: 6.4391363200000002 4.5531590800000004 -8.3646815399999994 -6.4391383199999996 9.1063181600000007 0.0000000000000000 6.4391363200000002 4.5531590800000004 8.3646856199999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.496 11.153 11.496 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.1766784169637342E-002 -5.1766771544627332E-002 5.1766758919617316E-002 3.6604638427203948E-002 7.3209236261113086E-002 3.6604620572746341E-002 -5.9775124213365650E-002 0.0000000000000000 5.9775124213365650E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps ['Pt'] elements: ['Pt'] counts: [96] 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 = -18132.952600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 9179.706881 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -4784.749470 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 = 46383.688700 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -6343.865200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 18898.703169 Step reduced to 0.0025 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = 4887.265720 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 54608.475700 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 4986.716381 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 53032.146460 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = 6905.773240 New scale = 1.035 ============================== Iteration 3 Current scale = 1.035 Pressure = -28616.013360 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -9012.330530 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 6918.537090 Step reduced to 0.0025 New scale = 1.0275 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/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 = 7265.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7249.2821370951415 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -12395.965119 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 6066.317144 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -3115.491181 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7268.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7284.1213658805846 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -15194.236790 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 6107.921830 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -5151.183270 Step reduced to 0.00125 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = 276.843268 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7285.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7277.8280167691510 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 9613.395170 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = -26877.028410 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -8020.078115 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 9616.022480 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 5 Current scale = 1.0175 Pressure = 1526.007708 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -776.572429 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 4824.108950 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -2248.174056 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -1755.489601 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -6284.466850 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = 13559.338920 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = 3132.573608 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1483.08 K Uncertainty = 134.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1483.2622217193828 133.85179860609298 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 37096.726400 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -5053.246680 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = 14731.077220 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 4 Current scale = 1.0125 Pressure = 4798.022219 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1508.51 K Uncertainty = 72.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1508.8244392578340 72.905097595386266 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 15921.091550 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -29676.974190 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -7766.309510 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 15921.069810 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 3474.963710 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1518.83 K Uncertainty = 47.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1518.9020893882332 47.532290914140376 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 7276.757170 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -32661.460700 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -12743.251376 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = 7274.300130 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = -2936.125613 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -4491.375750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -9820.120750 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 2 Current scale = 1.0125000000000004 Pressure = 11474.831450 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 463.991030 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.17 K Uncertainty = 33.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1524.2505219902184 33.651560153738366 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1524.2505219902184 33.651560153738366 possibilities: current fit 0 1524.2505219902184 33.651560153738366 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --- 1000/1 -5.912330 0.128071 995.989439 16.380004 -10244.286106 0.00000202 up 7.200e-08 1250/1 -5.872969 0.161648 1257.109335 16.553065 -11527.657248 0.00000162 up 8.360e-08 1375/1 -5.856116 0.173083 1346.035255 16.498465 5852.249247 -0.00000262 down 1.120e-07 1375/2 -5.860659 0.177794 1382.674535 16.412101 15759.703940 -0.00001570 down 8.090e-07 1375/3 -5.843895 0.178797 1390.475180 16.602416 -1135.787912 -0.00001284 down 5.540e-07 1375/4 -5.866962 0.178194 1385.784425 16.358180 20412.638085 -0.00001147 down 2.570e-07 1500/1 -5.839645 0.192724 1498.784565 16.517582 14437.084570 -0.00000742 down 4.320e-08 1500/2 -5.794530 0.193385 1503.923600 16.809562 5059.356881 -0.00000366 down 2.710e-07 1500/3 -5.838402 0.193020 1501.089375 16.509702 14954.649245 -0.00001295 down 4.620e-07 1500/4 -5.682768 0.193367 1503.780860 17.505005 45.403028 0.00000185 up 1.500e-05 1625/1 -5.611931 0.206318 1604.504380 18.073172 -10904.354970 0.00001141 up 3.890e-05 1625/2 -5.646486 0.207609 1614.538800 17.673795 10818.107573 0.00000981 up 2.730e-05 1625/3 -5.624174 0.206475 1605.726160 17.946821 -4522.176726 0.00000957 up 2.050e-05 1625/4 -5.615771 0.211874 1647.707445 18.123605 -14388.501800 0.00000677 up 3.800e-05 1750/1 -5.598328 0.224374 1744.922815 18.154857 -8889.759472 0.00000726 up 3.510e-05 2000/1 -5.537611 0.257091 1999.358335 18.570563 -8926.358519 0.00000768 up 4.730e-05 500/1 -5.991499 0.064074 498.295180 16.036313 -2380.320561 0.00000001 up 1.870e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.18 K Uncertainty = 33.87 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 68 Total wall time = 10:35:31 Total seconds = 38131 Total GPU hours = 10.59 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1524.1840125575873 STD_LMP = 33.86719675600884 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.84587813 PBE_energy_eV_per_atom = -5.90459461 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.63030344 PBE_energy_eV_per_atom = -5.68257207 DH_LMP_raw_PBE = 0.21557469 eV/atom DH_LMP_PBE = 0.17908384 eV/atom DH_PBE = 0.18553170 eV/atom Cp_solid_PBE = 1.56567083e-04 eV/atom/K Cp_liquid_PBE = 2.69159464e-04 eV/atom/K Cp_avg_PBE = 2.12863274e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.22202255 eV/atom MT_PBE = 1579.06179526 K