======================================================================================================= 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: -4.0617396299999999 7.0351388400000001 8.5362035600000006 9.4773925200000004 7.0351388400000001 0.0000000000000000 -4.0617396299999999 7.0351388400000001 -8.5362035600000006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.784 11.803 11.784 85.465 92.838 85.465 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.6929988898882264E-002 7.3859977797764528E-002 -3.6929988898882264E-002 4.9750262008183742E-002 4.2643081496327701E-002 4.9750262008183742E-002 5.8574048344273558E-002 0.0000000000000000 -5.8574048344273558E-002 In SUPER-cell, number of atoms: 120 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps ['Ru'] elements: ['Ru'] counts: [120] 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 = -26869.550100 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 5865.143533 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -10693.386740 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = -2475.189110 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 21471.223240 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -50148.616800 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -14943.191500 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 21471.220260 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 3227.457926 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 78402.369400 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = 5913.242760 New scale = 1.0187499999999998 ============================== Iteration 3 Current scale = 1.0187499999999998 Pressure = -48525.813200 Step reduced to 0.005 New scale = 1.01375 ============================== Iteration 4 Current scale = 1.01375 Pressure = -23415.311210 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = 5941.358960 Step reduced to 0.0025 New scale = 1.01125 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 51941.978500 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = -5998.082178 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 3 Current scale = 1.01625 Pressure = 22419.540080 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 4 Current scale = 1.01875 Pressure = 8605.853850 New scale = 1.02125 ============================== Iteration 5 Current scale = 1.02125 Pressure = -6482.794079 Step reduced to 0.00125 New scale = 1.02 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/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 = 6613.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6638.3028649169019 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 56060.319170 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -1357.349970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/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 = 9712.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9714.3241415532957 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 51312.394400 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 8702.964620 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -29892.202181 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -12734.584740 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = 7460.283170 Step reduced to 0.0025 New scale = 1.0425000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14277.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14281.631125060878 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 28874.023500 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -17905.131877 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 2700.991839 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14379.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14412.569045856742 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1717.444230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6705.309150 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -34612.702300 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -17311.451090 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 9947.915150 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 5 Current scale = 1.0325000000000002 Pressure = 926.145060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -1650.006840 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 7558.918720 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -27615.690510 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -11907.175260 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 7113.216060 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 2586.285108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -752.249290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -4024.458910 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 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 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2477.49 K Uncertainty = 356.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2475.7077359854234 359.22232426422528 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16841.502860 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -35455.959640 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -8081.867220 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 16675.630040 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = 5127.678958 New scale = 1.0250000000000001 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 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 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2609.08 K Uncertainty = 242.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2609.4937057327838 242.54965062941159 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 1 3 4 3200 0 4 4 3600 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 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1618.877739 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3848.849380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -3815.163117 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 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 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2718.30 K Uncertainty = 105.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2718.7285590105539 105.84830938163084 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 3600 0 1 1 current fit 1 2718.7285590105539 105.84830938163084 possibilities: current fit 0 2718.7285590105539 105.84830938163084 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 -9.139903 0.126379 981.802731 14.196747 -1368.249178 0.00000060 up 2.330e-08 P1 (1) 1500/1 -9.059000 0.193056 1499.795000 14.518315 -26581.538050 0.00000319 up 4.220e-08 P1 (1) 2000/1 -8.995757 0.252486 1961.486165 14.450226 18401.628295 -0.00000556 down 5.210e-08 P1 (1) 2400/1 -8.925860 0.310664 2413.459180 14.550614 31910.509300 -0.00002916 down 4.090e-08 P1 (1) 2400/2 -8.939332 0.309859 2407.200655 14.473414 41604.615850 -0.00001570 down 2.480e-08 P1 (1) 2400/3 -8.935442 0.308189 2394.231555 14.500081 37641.344800 -0.00001556 down 1.140e-07 P1 (1) 2400/4 -8.930419 0.312246 2425.748280 14.550505 29313.654350 -0.00002872 down 8.120e-08 P1 (1) 2800/1 -8.745215 0.365027 2835.789430 15.247954 -10750.802607 -0.00002979 down 2.050e-06 P1 (1) 2800/2 -8.420446 0.355038 2758.189715 16.116608 10311.382717 0.00002733 up 6.650e-05 P1 (1) 2800/3 -8.378099 0.359019 2789.111065 16.485647 -17352.062941 0.00001473 up 6.110e-05 P1 (1) 2800/4 -8.390330 0.355502 2761.788530 16.368310 -9975.757955 0.00001921 up 6.160e-05 P1 (1) 3200/1 -8.275530 0.410270 3187.264545 16.974403 -22082.727995 0.00001900 up 1.140e-04 P1 (1) 3200/2 -8.292478 0.409879 3184.232245 16.880842 -17778.740140 0.00001640 up 1.210e-04 P1 (1) 3200/3 -8.284385 0.409031 3177.641415 16.916560 -18532.327470 0.00001489 up 9.750e-05 P1 (1) 3200/4 -8.269584 0.412989 3208.391760 16.961534 -17121.827220 0.00001713 up 1.160e-04 P1 (1) 3600/1 -8.206710 0.457291 3552.558445 17.269885 -19487.223235 0.00001746 up 1.600e-04 P1 (1) 500/1 -9.211381 0.064618 501.995922 14.031115 -916.066688 0.00000003 up 2.630e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 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 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2718.21 K Uncertainty = 105.78 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8f55ecba-6d1e-4a07-89b1-8e7cf395e2ee/Ru2/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 68 Total wall time = 23:39:20 Total seconds = 85160 Total GPU hours = 23.66 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2718.2111081988305 STD_LMP = 105.78317505541143 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.90006617 PBE_energy_eV_per_atom = -8.98621074 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.38867292 PBE_energy_eV_per_atom = -8.53330597 DH_LMP_raw_PBE = 0.51139325 eV/atom DH_LMP_PBE = 0.44873557 eV/atom DH_PBE = 0.39024709 eV/atom Cp_solid_PBE = 1.77464121e-04 eV/atom/K Cp_liquid_PBE = 2.14146354e-04 eV/atom/K Cp_avg_PBE = 1.95805237e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.45290477 eV/atom MT_PBE = 2363.91772619 K