======================================================================================================= 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: 10.619136630000000 0.0000000000000000 -4.3264058399999996 4.1250769099999998 -3.4931930000000002 10.124975360000001 -1.7748830699999996 -10.469241560000000 -4.3564342400000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.467 11.478 11.478 96.477 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 8.0763807041300581E-002 3.0177948589815561E-002 -1.0069248871959698E-002 -1.4029732185153952E-008 -3.5938643549559383E-002 -8.3526526435710971E-002 -3.2904471640939049E-002 7.4071589938582205E-002 -2.4714909670335829E-002 In SUPER-cell, number of atoms: 24 72 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [24, 72] 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 = 7794.421520 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19987.545400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6446.466030 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 7794.422880 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 615.665228 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 19108.551800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -8806.446450 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 4567.197282 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 25028.672800 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -1256.620309 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 22761.082800 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -39.464043 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/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 = 6610.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.9143056627408 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 50409.586400 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 21140.000020 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = 16030.137720 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = 3189.323950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/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 = 10830.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10799.386185983634 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 23030.925800 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 5007.510460 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -5534.156319 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = 757.277628 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10857.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10851.814446809707 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4170.600293 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1050.771021 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 837.858359 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -2643.635300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -4178.774142 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -2407.133004 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2413.52 K Uncertainty = 9164.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.5200172144005 9182.7105976845305 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 2396.790254 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 5913.373340 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -3632.921937 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 3246.755420 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.84 K Uncertainty = 178.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.1244502854033 177.54490697293988 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.1244502854033 177.54490697293988 possibilities: current fit 0 2502.1244502854033 177.54490697293988 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 19276.736300 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 4069.748660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 4106.354550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 1077.583227 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -7449.435080 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 4954.535950 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -7023.788610 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 13428.619390 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 8134.189900 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = -213.632150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 555.809790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 10430.261430 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -7449.245250 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -20127.865500 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = -5446.611895 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = 2583.945470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 14207.689660 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 3962.167677 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/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 | 4 | 0 | 4 2400 | 7 | 1 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2457.99 K Uncertainty = 44.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2458.0740094671291 44.881703474465240 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 0 4 4 2800 0 4 4 current fit 1 2458.0740094671291 44.881703474465240 possibilities: current fit 0 2458.0740094671291 44.881703474465240 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 -5.047999 0.129706 1008.700377 16.458905 1394.815574 -0.00000026 down 9.580e-09 P1 (1) 1500/1 -4.968059 0.191086 1486.043135 16.861952 490.200816 -0.00000002 down 7.690e-08 2000/1 -4.880832 0.257405 2001.800000 17.322559 533.540465 -0.00000046 down 4.530e-08 P1 (1) 2000/2 -4.883522 0.257946 2006.005335 17.319300 610.408693 -0.00000055 down 2.340e-09 P1 (1) 2000/3 -4.880464 0.256504 1994.788085 17.319853 1123.961859 -0.00000091 down 5.110e-09 P1 (1) 2000/4 -4.878725 0.255209 1984.716750 17.316204 1513.407802 0.00000024 up 1.380e-07 P1 (1) 2400/1 -4.473413 0.306380 2382.667600 20.107591 -461.990582 0.00001753 up 7.570e-05 P1 (1) 2400/2 -4.706105 0.303594 2361.000885 18.406394 -3815.362458 0.00000356 up 2.000e-06 P1 (1) 2400/3 -4.795943 0.308071 2395.819695 17.772368 2808.919292 -0.00000539 down 3.740e-08 P1 (1) 2400/4 -4.707992 0.306696 2385.127615 18.158983 8219.881088 0.00000407 up 9.190e-07 P1 (1) 2400/5 -4.736215 0.306514 2383.707535 18.185082 -55.058515 -0.00000076 down 1.900e-07 P1 (1) 2400/6 -4.767258 0.308234 2397.086115 17.985390 -430.861079 -0.00000431 down 1.660e-09 P1 (1) 2400/7 -4.780177 0.308390 2398.301185 18.014194 -5272.482756 -0.00000202 down 4.420e-07 P1 (1) 2400/8 -4.756175 0.308247 2397.184075 18.080627 -1793.647273 -0.00000659 down 2.090e-07 P1 (1) 2600/1 -4.429103 0.331715 2579.698120 20.571775 -1367.279667 0.00001267 up 1.770e-04 P1 (1) 2600/2 -4.426524 0.334816 2603.809940 20.655373 -2912.145438 0.00001246 up 9.710e-05 P1 (1) 2600/3 -4.429783 0.331742 2579.901325 20.594240 -1588.079606 0.00001333 up 1.240e-04 P1 (1) 2600/4 -4.412006 0.329828 2565.017925 20.707657 -953.840959 0.00001903 up 7.970e-05 P1 (1) 2800/1 -4.382555 0.351863 2736.385510 20.936307 549.918136 0.00001556 up 1.360e-04 P1 (1) 2800/2 -4.387482 0.355120 2761.709910 20.921800 -928.223418 0.00001392 up 9.520e-05 P1 (1) 2800/3 -4.387355 0.358329 2786.664505 20.963640 -35.563390 0.00001100 up 1.760e-04 P1 (1) 2800/4 -4.393666 0.356986 2776.223925 20.907099 -1041.638540 0.00001080 up 1.050e-04 P1 (1) 500/1 -5.116408 0.064036 497.999312 16.149036 -184.635565 0.00000021 up 1.070e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/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 | 4 | 0 | 4 2400 | 7 | 1 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2458.45 K Uncertainty = 45.15 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 71 Total wall time = 19:33:35 Total seconds = 70415 Total GPU hours = 19.56 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2458.446741618394 STD_LMP = 45.149828801442816 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.76535065 PBE_energy_eV_per_atom = -4.78430489 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.43159551 PBE_energy_eV_per_atom = -4.47161576 DH_LMP_raw_PBE = 0.33375514 eV/atom DH_LMP_PBE = 0.30214738 eV/atom DH_PBE = 0.28108137 eV/atom Cp_solid_PBE = 1.77121847e-04 eV/atom/K Cp_liquid_PBE = 2.17975130e-04 eV/atom/K Cp_avg_PBE = 1.97548489e-04 eV/atom/K DeltaT_PBE = 160.00 K DH_raw_PBE = 0.31268913 eV/atom MT_PBE = 2287.04142540 K