======================================================================================================= 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 -11.598699480000001 7.4301159199999995 7.7216061199999997 0.0000000000000000 7.4301215300000010 -7.7216057199999995 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.599 10.716 10.716 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 6.7293673971450738E-002 6.7293677457444537E-002 0.0000000000000000 6.4753393780908663E-002 -6.4753344889845757E-002 -8.6216562617587533E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps ['Nb', 'N'] elements: ['Nb', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -10756.839250 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 34066.041100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 11573.242520 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -10756.839250 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 285.734711 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 32402.884300 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -58336.912900 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -13007.677430 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 32402.884300 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 9953.400132 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 80599.222600 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -7898.844744 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = 32536.145110 Step reduced to 0.0025 New scale = 1.01125 ============================== Iteration 4 Current scale = 1.01125 Pressure = 14119.179173 New scale = 1.01375 ============================== Iteration 5 Current scale = 1.01375 Pressure = -7859.166296 Step reduced to 0.00125 New scale = 1.0125 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 154877.191000 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = 85176.250100 New scale = 1.0325 ============================== Iteration 3 Current scale = 1.0325 Pressure = 22673.895700 New scale = 1.0425 ============================== Iteration 4 Current scale = 1.0425 Pressure = -19852.104240 Step reduced to 0.005 New scale = 1.0375 ============================== Iteration 5 Current scale = 1.0375 Pressure = 10810.488020 Step reduced to 0.0025 New scale = 1.04 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/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 = 6629.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.6920973758633 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 49581.969000 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 375.547960 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/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 = 10787.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10789.487089879000 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 25118.098550 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -5354.911237 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 18271.322150 Step reduced to 0.0025 New scale = 1.0475 ============================== Iteration 4 Current scale = 1.0475 Pressure = 2314.443650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10404.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10427.500112185913 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 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 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 953.149760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = -5979.656474 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 22166.903100 Step reduced to 0.0025 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 7294.836277 New scale = 1.0475 ============================== Iteration 4 Current scale = 1.0475 Pressure = -5829.465730 Step reduced to 0.00125 New scale = 1.0462500000000001 ============================== Iteration 5 Current scale = 1.0462500000000001 Pressure = 2436.405720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0462500000000001 ============================== Iteration 1 Current scale = 1.0462500000000001 Pressure = 10041.678250 New scale = 1.0562500000000001 ============================== Iteration 2 Current scale = 1.0562500000000001 Pressure = -25600.107510 Step reduced to 0.005 New scale = 1.0512500000000002 ============================== Iteration 3 Current scale = 1.0512500000000002 Pressure = -5865.749020 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = -3879.030760 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5003.837540 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = -28633.917539 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 324.706063 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -3180.750140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -8738.152120 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 11074.487210 Step reduced to 0.0025 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 5613.827440 New scale = 1.0550000000000002 ============================== Iteration 4 Current scale = 1.0550000000000002 /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps ['Nb', 'N'] elements: ['Nb', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 3 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 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2634.78 K Uncertainty = 268.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2636.1606145067703 273.76337582444825 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 3 3 === 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -1132.647000 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/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2779.36 K Uncertainty = 9212.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2779.3590520720004 9206.8025868203658 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 === 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: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 9377.004040 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 5801.181430 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = -32724.606980 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = -20709.451121 New scale = 1.0650000000000004 ============================== Iteration 5 Current scale = 1.0650000000000004 Pressure = -14009.665847 New scale = 1.0600000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2785.08 K Uncertainty = 8986.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2785.0791247617026 9018.5262575624165 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 1108.091790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 3677.026680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 3414.532492 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.89 K Uncertainty = 110.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2719.4397092834038 110.34180256147393 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2719.4397092834038 110.34180256147393 possibilities: current fit 0 2719.4397092834038 110.34180256147393 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 -10.098274 0.129792 1008.315032 11.135782 4289.873628 -0.00000022 down 3.120e-11 1500/1 -9.997844 0.192839 1498.110430 11.284294 8163.217507 -0.00000271 down 3.270e-08 2000/1 -9.805312 0.256115 1989.685380 12.393435 10131.095603 -0.00000311 down 1.640e-08 2400/1 -9.719547 0.312202 2425.407805 12.781258 -5273.856520 -0.00001298 down 2.550e-07 2400/2 -9.712051 0.314964 2446.863025 12.963123 -11770.660430 -0.00000394 down 9.190e-07 2400/3 -9.727186 0.306330 2379.791380 12.882844 -10535.822187 -0.00001176 down 3.580e-07 2400/4 -9.687171 0.315341 2449.788465 12.811636 17130.139290 -0.00000438 down 2.010e-06 2800/1 -9.390964 0.354481 2753.861200 14.484100 -4569.281795 0.00001892 up 4.190e-05 2800/2 -9.582683 0.360829 2803.175370 13.572627 -16828.302578 -0.00000366 down 1.110e-05 2800/3 -9.578995 0.355433 2761.255985 13.448754 -6965.538692 0.00000249 up 2.120e-05 2800/4 -9.614635 0.357214 2775.091550 13.333935 -5988.153820 -0.00000556 down 2.970e-06 3200/1 -9.427937 0.412119 3201.632795 14.014576 14294.418363 0.00001576 up 2.220e-05 3200/2 -9.395380 0.406568 3158.506075 14.137167 -999.660545 0.00001750 up 3.140e-05 3200/3 -9.418884 0.407347 3164.556675 14.072531 -2074.666183 0.00001794 up 3.500e-05 3200/4 -9.389833 0.407198 3163.398720 14.120232 17120.103735 0.00002125 up 2.660e-05 500/1 -10.164097 0.063301 491.767041 11.028380 88.359179 -0.00000005 down 3.250e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.33 K Uncertainty = 110.44 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 65 Total wall time = 47:17:55 Total seconds = 170275 Total GPU hours = 47.30 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2719.3346270770985 STD_LMP = 110.436138352185 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.70466767 PBE_energy_eV_per_atom = -9.85078036 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.51146486 PBE_energy_eV_per_atom = -9.66430691 DH_LMP_raw_PBE = 0.19320281 eV/atom DH_LMP_PBE = 0.10842903 eV/atom DH_PBE = 0.10169967 eV/atom Cp_solid_PBE = 2.42036184e-04 eV/atom/K Cp_liquid_PBE = 2.87799913e-04 eV/atom/K Cp_avg_PBE = 2.64918049e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.18647344 eV/atom MT_PBE = 2550.56630499 K