======================================================================================================= 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: 8.6612517699999998 1.0000000000000000E-008 6.1244299100000008 -4.3306253699999999 7.5008650100000001 6.1244299100000008 -4.3306263999999999 -7.5008650200000000 6.1244309200000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.608 10.608 10.608 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 7.6971170298905475E-002 -3.8485582053022709E-002 -3.8485581899098127E-002 -1.6204268127314089E-009 6.6658984837847338E-002 -6.6658972224468871E-002 5.4426831543188198E-002 5.4426831543188212E-002 5.4426831543188212E-002 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps ['Y', 'O'] elements: ['Y', 'O'] counts: [32, 48] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 10224.163060 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21846.845300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6415.159840 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 10224.179920 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1668.526873 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 = 16943.942800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -15359.012650 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 1069.439008 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 = 33250.269400 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 11113.740054 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -14965.406490 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -5538.765171 New scale = 1.0175000000000005 ============================== Iteration 5 Current scale = 1.0175000000000005 Pressure = 9417.535090 Step reduced to 0.0025 New scale = 1.0200000000000005 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 22180.304710 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 7312.988490 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 1533.182890 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 6624.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.7444954277644 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 20399.063800 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 2269.591010 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 10799.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10806.316406563596 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 4304.623450 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10431.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10400.293985262577 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 9472.756660 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -13633.356470 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 2095.034332 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 506.893772 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -280.984260 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 2397.690000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -2541.674444 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 4088.411590 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 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 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8673.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8650.6021861783993 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === 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 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -18242.692025 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 1746.224750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 8951.982027 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -11814.596299 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -5478.218690 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 1666.713690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -5553.854290 Step reduced to 0.005 New scale = 1.030000000000001 ============================== Iteration 2 Current scale = 1.030000000000001 Pressure = 3772.500460 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 2501.39 K Uncertainty = 178.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.2547407669122 178.06762661557818 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 2502.2547407669122 178.06762661557818 possibilities: current fit 0 2502.2547407669122 178.06762661557818 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -2246.075970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 9565.454110 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -17367.240240 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 456.261920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -2462.611724 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 2223.034950 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 2702.983960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -8132.182270 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 8250.943170 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 6970.862480 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -3420.836480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -2613.430583 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -4157.459008 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 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 | 5 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2346.14 K Uncertainty = 75.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2346.5240715411715 75.557620856220453 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 5 8 2600 0 4 4 2800 0 4 4 current fit 1 2346.5240715411715 75.557620856220453 possibilities: current fit 0 2346.5240715411715 75.557620856220453 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 -8.980338 0.129425 1007.573620 15.758074 927.713890 -0.00000041 down 2.330e-09 1500/1 -8.860186 0.197626 1538.517370 16.348478 -8086.211302 -0.00002058 down 1.630e-08 2000/1 -8.770797 0.257037 2001.028570 16.478446 3379.469500 -0.00001145 down 6.190e-08 2000/2 -8.798911 0.260347 2026.801625 16.432471 1349.220362 -0.00001907 down 1.180e-07 2000/3 -8.822436 0.253901 1976.617115 16.167600 9886.953150 -0.00001226 down 2.010e-07 2000/4 -8.783548 0.251115 1954.926175 16.426224 4823.719978 -0.00000835 down 1.670e-07 2400/1 -8.691733 0.308586 2402.341540 16.993596 -7893.514940 -0.00001431 down 4.390e-07 2400/2 -8.763446 0.311674 2426.380510 16.395178 11380.274713 -0.00001549 down 8.800e-08 2400/3 -8.502808 0.307526 2394.085465 18.016934 -2501.877841 0.00000729 up 8.610e-06 2400/4 -8.740770 0.310062 2413.830450 16.660492 -1202.032076 -0.00001850 down 2.080e-08 2400/5 -8.489717 0.308358 2400.563505 17.976959 -2765.261408 0.00000101 up 1.660e-05 2400/6 -8.557458 0.315254 2454.251470 17.790968 -13144.052230 -0.00000375 down 3.950e-06 2400/7 -8.491076 0.306531 2386.338230 17.659610 -2882.380012 -0.00000050 down 2.610e-05 2400/8 -8.619838 0.312721 2434.531705 17.421102 -9662.698274 -0.00001002 down 4.330e-06 2600/1 -8.441290 0.331687 2582.178590 18.179099 -5982.496236 0.00000324 up 3.710e-05 2600/2 -8.451327 0.329491 2565.081460 18.003894 107.490775 0.00001198 up 1.860e-05 2600/3 -8.481099 0.337899 2630.543995 17.827770 -897.055380 -0.00000395 down 1.980e-05 2600/4 -8.443622 0.334222 2601.914010 18.039153 -336.793705 0.00000095 up 4.030e-05 2800/1 -8.409635 0.356136 2772.514160 18.272708 -3506.886340 -0.00000197 down 5.660e-05 2800/2 -8.437532 0.350879 2731.593190 18.224459 -2881.672433 0.00000482 up 2.330e-05 2800/3 -8.461936 0.358040 2787.337610 17.938716 11358.914365 0.00000389 up 1.550e-05 2800/4 -8.398109 0.355503 2767.588630 18.295522 4997.775737 0.00000432 up 4.550e-05 500/1 -9.048734 0.063586 495.015828 15.534530 103.012922 0.00000016 up 7.150e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 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 | 5 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2346.69 K Uncertainty = 75.62 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 11:32:24 Total seconds = 41544 Total GPU hours = 11.54 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2346.6860039090802 STD_LMP = 75.61957725640164 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.74974833 PBE_energy_eV_per_atom = -8.79597640 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.54548262 PBE_energy_eV_per_atom = -8.58903631 DH_LMP_raw_PBE = 0.20426571 eV/atom DH_LMP_PBE = 0.20426571 eV/atom DH_PBE = 0.20694010 eV/atom Cp_solid_PBE = 1.61519577e-04 eV/atom/K Cp_liquid_PBE = 2.92683906e-04 eV/atom/K Cp_avg_PBE = 2.27101742e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.20694010 eV/atom MT_PBE = 2377.41045408 K