======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 20 12 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 20 12 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [20, 12, 32] 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 = -9066.904600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19184.293400 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4986.401924 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 = 29071.087200 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -27432.044600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 931.283250 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 24687.972720 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -30789.076760 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -3770.911532 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 17027.159230 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -35304.803600 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -10205.425300 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 17027.839780 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 3252.277183 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/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 = 6629.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.8085523286809 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 35312.565300 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 426.168150 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9726.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9735.4771738085619 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 44796.713000 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -414.826264 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12789.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12750.988619357988 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 52696.644610 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 20793.693600 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -12628.963426 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -2593.181490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15685.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15712.981372070459 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 99563.989200 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 79973.424300 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = 56657.982500 New scale = 1.0750000000000004 ============================== Iteration 4 Current scale = 1.0750000000000004 Pressure = 7961.955230 New scale = 1.0850000000000004 ============================== Iteration 5 Current scale = 1.0850000000000004 Pressure = 15636.705730 New scale = 1.0950000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20814.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20864.633818868926 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 38047.832900 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -24333.492490 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -17272.831786 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 15390.847500 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = 7714.400670 New scale = 1.0500000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4567.15 K Uncertainty = 20703.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4567.1547643079994 20720.674941737216 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -1880.491276 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 8229.704998 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -7353.189620 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 3659.447285 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -2401.732180 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 6995.540970 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 3315.685253 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -652.388462 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 47705.356800 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = -16788.902180 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = -8370.102309 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = 10505.435079 Step reduced to 0.0025 New scale = 1.0625000000000007 ============================== Iteration 5 Current scale = 1.0625000000000007 Pressure = 25863.500080 New scale = 1.0650000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4597.63 K Uncertainty = 104.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4597.6600372723497 104.52460572734813 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 4 0 4 4800 0 4 4 5200 0 1 1 current fit 1 4597.6600372723497 104.52460572734813 possibilities: current fit 0 4597.6600372723497 104.52460572734813 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 -9.772455 0.126932 989.720147 13.175738 -2232.933755 0.00000061 up 1.900e-09 1500/1 -9.704237 0.192024 1497.258970 13.344457 -3774.943399 -0.00000047 down 2.320e-08 2000/1 -9.633049 0.256057 1996.538940 13.495836 3071.842359 -0.00000053 down 1.880e-08 2800/1 -9.505549 0.355813 2774.363105 13.811057 -100.578689 0.00000004 up 7.010e-09 3600/1 -9.349513 0.459335 3581.553975 14.153143 8876.459367 0.00000300 up 1.130e-07 4400/1 -9.100913 0.571682 4457.549730 15.054965 -7445.762050 -0.00000358 down 1.090e-07 4400/2 -9.043039 0.580473 4526.093205 15.239849 -3947.519184 0.00000472 up 8.220e-08 4400/3 -9.115964 0.549117 4281.604270 14.849936 5334.045715 -0.00000340 down 1.770e-07 4400/4 -9.012120 0.569384 4439.634545 15.160504 14098.004200 0.00000799 up 2.820e-07 4800/1 -8.387453 0.598660 4667.900810 16.730910 40522.158165 0.00006657 up 1.310e-04 4800/2 -8.366329 0.609393 4751.587820 17.253993 24592.551325 0.00002247 up 1.520e-04 4800/3 -8.412565 0.606753 4731.006620 16.910679 39894.718650 0.00003095 up 1.240e-04 4800/4 -8.382502 0.611754 4769.999920 17.361229 26697.591825 0.00001747 up 1.490e-04 500/1 -9.841531 0.065088 507.509913 13.010655 -1129.166152 -0.00000008 down 1.830e-09 5200/1 -8.267678 0.666093 5193.694655 18.334922 14414.582640 0.00000899 up 1.810e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4597.84 K Uncertainty = 104.62 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 60 Total wall time = 7:16:53 Total seconds = 26213 Total GPU hours = 7.28 ==================================== /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [20, 12, 32] 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/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4597.27 K Uncertainty = 104.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4597.8147521365954 104.54674314993507 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 4 0 4 4800 0 4 4 5200 0 1 1 current fit 1 4597.8147521365954 104.54674314993507 possibilities: current fit 0 4597.8147521365954 104.54674314993507 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 8 MD duplicate(s) at 4400.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4600, 4600, 4 Adaptive temp step = 100 4600 Start running job (temp, id) 4600 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -8733.526906 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 3243.457680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 25283.846500 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -7878.790000 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 11755.887240 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = -1001.299230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 13764.123810 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -35255.968900 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = -19158.255950 New scale = 1.0525000000000009 ============================== Iteration 4 Current scale = 1.0525000000000009 Pressure = 4758.845397 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1300 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 16577.663180 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = -2008.050400 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 8 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1400 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 18411.449112 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -585.972060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -6528.292306 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -13219.536623 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -1381.797730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 3934.881344 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -2806.392650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 7 | 1 | 8 4600 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4530.22 K Uncertainty = 71.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4530.6452490086849 72.186982017135648 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 7 1 8 4600 1 3 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -12822.363540 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = 18.263881 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4600, 4600, 4 Adaptive temp step = 100 4600 4600, 4600, 4 Adaptive temp step = 100 4600 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 1 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 7 | 1 | 8 4600 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4531.08 K Uncertainty = 69.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4531.2577724845014 69.277761895079607 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 7 1 8 4600 1 3 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -22544.915000 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = 25939.100500 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = 3164.320430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -9212.464423 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 13637.774090 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 20125.532957 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 3636.694940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -13064.141940 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 33842.951900 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 9757.963920 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = -18375.213160 Step reduced to 0.00125 New scale = 1.041250000000001 ============================== Iteration 5 Current scale = 1.041250000000001 Pressure = -12875.854210 New scale = 1.040000000000001 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4600, 4600, 4 Adaptive temp step = 100 4600 4600, 4600, 4 Adaptive temp step = 100 4600 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 7 | 1 | 8 4600 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4532.11 K Uncertainty = 64.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4531.6182227242361 65.641404965232553 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 7 1 8 4600 1 3 4 4800 0 4 4 5200 0 1 1 current fit 1 4531.6182227242361 65.641404965232553 possibilities: current fit 1 4531.5977583034282 64.977372717103009 possibilities: 500.00000000000000 2 0 2 1 4531.5870316396758 65.209428519671548 1000.0000000000000 2 0 2 1 4531.7062948476932 64.834345064712721 1000.0000000000000 2 0 2 1 4531.8484758294053 65.347485612222002 1500.0000000000000 2 0 2 1 4532.0738762675892 65.225246809226164 1500.0000000000000 2 0 2 1 4531.2639942442866 64.881048852863245 2000.0000000000000 2 0 2 1 4531.8397810173856 65.467416724408238 2000.0000000000000 2 0 2 1 4532.0079978005424 65.513349161938862 2800.0000000000000 2 0 2 1 4531.6072528867908 65.185309218441361 2800.0000000000000 2 0 2 1 4531.7983550204071 65.283594328878692 3600.0000000000000 2 0 2 1 4531.3499667324077 64.695147214273476 3600.0000000000000 2 0 2 1 4531.7978007465854 64.765359250801538 4000.0000000000000 8 0 8 1 4531.6942850862151 62.454986858536842 4000.0000000000000 7 1 8 1 4560.2658804065550 193.61378275812964 4400.0000000000000 14 2 16 1 4539.7330452085826 58.993632005861627 4400.0000000000000 10 6 16 1 4460.6684129538517 76.104796020303283 4600.0000000000000 2 6 8 1 4524.4271000535809 53.082178702378769 4600.0000000000000 3 5 8 1 4556.0206419139759 62.751896015854705 4800.0000000000000 0 8 8 1 4519.7712196693728 53.258322566040725 4800.0000000000000 1 7 8 1 4558.9246981983197 75.286484143254810 5200.0000000000000 0 2 2 1 4530.3205940194903 63.270404548662611 750.00000000000000 4 0 4 1 4531.7321901486412 65.721731168491303 1250.0000000000000 4 0 4 1 4531.8221212003191 65.068346900543702 1750.0000000000000 4 0 4 1 4531.7642080240830 65.150851737008026 2400.0000000000000 4 0 4 1 4531.7993763501081 65.210693487396568 3200.0000000000000 4 0 4 1 4531.6813506084773 65.013999048672062 3800.0000000000000 4 0 4 1 4531.6272599674121 63.931593778284991 4200.0000000000000 3 1 4 1 4527.4296586132905 101.08791138525523 4500.0000000000000 2 2 4 1 4522.7844748781945 56.479680508734702 4700.0000000000000 0 4 4 1 4511.9732908409906 49.350156704289162 5000.0000000000000 0 4 4 1 4525.8507935460175 57.919265908331298 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4700.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4600, 4600, 4 Adaptive temp step = 100 4600 4600, 4600, 4 Adaptive temp step = 100 4600 4800, 4800, 4 Adaptive temp step = 100 4800 4700, 4700, 4 Adaptive temp step = 100 4700 Start running job (temp, id) 4700 1000 ... Using closest available scale or default: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -30986.825990 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -2634.392470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1100 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -45876.879000 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = 4567.631640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 21447.390700 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -1802.419630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1300 ... Using scale from current temperature folder: 1.0650000000000008 ============================== Iteration 1 Current scale = 1.0650000000000008 Pressure = 28279.289700 New scale = 1.0750000000000008 ============================== Iteration 2 Current scale = 1.0750000000000008 Pressure = -31057.706070 Step reduced to 0.005 New scale = 1.070000000000001 ============================== Iteration 3 Current scale = 1.070000000000001 Pressure = -51905.396700 New scale = 1.065000000000001 ============================== Iteration 4 Current scale = 1.065000000000001 Pressure = 15185.279640 Step reduced to 0.0025 New scale = 1.067500000000001 ============================== Iteration 5 Current scale = 1.067500000000001 Pressure = -20250.593561 Step reduced to 0.00125 New scale = 1.066250000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 7 | 1 | 8 4600 | 1 | 3 | 4 4700 | 0 | 4 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4512.52 K Uncertainty = 49.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4512.2338229202387 49.421761271907904 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 7 1 8 4600 1 3 4 4700 0 4 4 4800 0 4 4 5200 0 1 1 current fit 1 4512.2338229202387 49.421761271907904 possibilities: current fit 1 4512.1413691415801 49.333791557299776 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 -9.772455 0.126932 989.720147 13.175738 -2232.933755 0.00000061 up 1.900e-09 1500/1 -9.704237 0.192024 1497.258970 13.344457 -3774.943399 -0.00000047 down 2.320e-08 2000/1 -9.633049 0.256057 1996.538940 13.495836 3071.842359 -0.00000053 down 1.880e-08 2800/1 -9.505549 0.355813 2774.363105 13.811057 -100.578689 0.00000004 up 7.010e-09 3600/1 -9.349513 0.459335 3581.553975 14.153143 8876.459367 0.00000300 up 1.130e-07 4000/1 -9.226294 0.518463 4042.587820 14.587354 -1951.478833 -0.00000760 down 2.300e-07 4000/2 -9.198013 0.517094 4031.911750 14.916426 -23431.003674 -0.00002145 down 2.080e-07 4000/3 -9.287329 0.507436 3956.603975 14.356838 6341.637735 -0.00000967 down 3.180e-08 4000/4 -9.267377 0.517720 4036.795695 14.543891 -5803.327591 -0.00000838 down 2.520e-08 4400/1 -9.100913 0.571682 4457.549730 15.054965 -7445.762050 -0.00000358 down 1.090e-07 4400/2 -9.043039 0.580473 4526.093205 15.239849 -3947.519184 0.00000472 up 8.220e-08 4400/3 -9.115964 0.549117 4281.604270 14.849936 5334.045715 -0.00000340 down 1.770e-07 4400/4 -9.012120 0.569384 4439.634545 15.160504 14098.004200 0.00000799 up 2.820e-07 4400/5 -8.718302 0.546659 4262.435595 15.792919 35160.807100 0.00003316 up 7.140e-06 4400/6 -8.801744 0.546534 4261.467090 15.781118 12109.862970 0.00003168 up 8.640e-07 4400/7 -8.964443 0.566518 4417.286965 15.489497 -6882.575435 0.00000472 up 1.660e-07 4400/8 -8.982849 0.562636 4387.018690 15.124725 20660.584235 0.00001477 up 2.170e-07 4600/1 -8.492031 0.570861 4451.147450 16.060853 56586.053650 0.00008995 up 6.890e-05 4600/2 -8.469209 0.586695 4574.612890 16.666160 40748.437365 0.00006087 up 7.630e-05 4600/3 -8.730783 0.584873 4560.403460 15.859006 15218.159195 0.00003499 up 1.480e-06 4600/4 -8.464429 0.584154 4554.797660 16.535356 45060.149300 0.00005606 up 8.660e-05 4700/1 -8.445861 0.601281 4688.338655 16.833993 29337.475290 0.00003080 up 1.060e-04 4700/2 -8.479436 0.594977 4639.186900 16.306972 51588.288800 0.00006763 up 9.830e-05 4700/3 -8.396749 0.596489 4650.978450 17.409700 21620.531140 0.00001023 up 9.990e-05 4700/4 -8.396058 0.593026 4623.971755 17.222358 21519.175060 0.00002748 up 1.720e-04 4800/1 -8.387453 0.598660 4667.900810 16.730910 40522.158165 0.00006657 up 1.310e-04 4800/2 -8.366329 0.609393 4751.587820 17.253993 24592.551325 0.00002247 up 1.520e-04 4800/3 -8.412565 0.606753 4731.006620 16.910679 39894.718650 0.00003095 up 1.240e-04 4800/4 -8.382502 0.611754 4769.999920 17.361229 26697.591825 0.00001747 up 1.490e-04 500/1 -9.841531 0.065088 507.509913 13.010655 -1129.166152 -0.00000008 down 1.830e-09 5200/1 -8.267678 0.666093 5193.694655 18.334922 14414.582640 0.00000899 up 1.810e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 7 | 1 | 8 4600 | 1 | 3 | 4 4700 | 0 | 4 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4512.33 K Uncertainty = 49.48 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/cost_table.out Collected 120 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 31 Total log files (incl. subruns) = 120 Total wall time = 14:58:37 Total seconds = 53917 Total GPU hours = 14.98 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 4512.329103502648 STD_LMP = 49.482351845593286 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.97152217 PBE_energy_eV_per_atom = -9.09960173 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.44897275 PBE_energy_eV_per_atom = -8.62864199 DH_LMP_raw_PBE = 0.52254941 eV/atom DH_LMP_PBE = 0.43726742 eV/atom DH_PBE = 0.38567774 eV/atom Cp_solid_PBE = 2.27418659e-04 eV/atom/K Cp_liquid_PBE = 5.36372777e-04 eV/atom/K Cp_avg_PBE = 3.41127989e-04 eV/atom/K DeltaT_PBE = 250.00 K DH_raw_PBE = 0.47095974 eV/atom MT_PBE = 3979.95559391 K