======================================================================================================= 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: -8.8778639999999989 0.0000000000000000 6.0637420000000004 4.4389319999999994 -7.6884570000000005 6.0637420000000004 4.4389319999999994 7.6884570000000005 6.0637420000000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.751 10.751 10.751 91.308 91.308 91.308 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.5093138019085084E-002 3.7546569009542542E-002 3.7546569009542542E-002 0.0000000000000000 -6.5032554646530516E-002 6.5032554646530516E-002 5.4971556067743864E-002 5.4971556067743864E-002 5.4971556067743864E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps ['Cr', 'B'] elements: ['Cr', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 1275.238753 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 63426.949600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 2697.160051 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 54176.727600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 6584.573259 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -46723.900100 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -25474.513040 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = 2704.090200 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 34298.800540 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -19930.176862 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 706.301810 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7246.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7252.9019037413991 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -14950.884030 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = 14219.615956 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -866.844440 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6972.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6974.0704547944551 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -4045.013861 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6993.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6989.8530015760625 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 2799.313676 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 3177.243249 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps ['Cr', 'B'] elements: ['Cr', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 1 | 3 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1758.10 K Uncertainty = 6882.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1758.0965510000001 6879.3976479385119 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 1 3 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -6719.334732 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 2 Current scale = 1.0175000000000005 Pressure = 16677.188150 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 11416.598200 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -8991.789029 Step reduced to 0.00125 New scale = 1.0212500000000004 ============================== Iteration 5 Current scale = 1.0212500000000004 Pressure = -2014.036730 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 736.241960 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -438.733063 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 6607.622080 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -43524.250700 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -20655.138120 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 951.214192 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -653.242968 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1712.65 K Uncertainty = 123.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1713.5473161067780 122.24609817230078 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps ['Cr', 'B'] elements: ['Cr', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1712.64 K Uncertainty = 123.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1713.0950263174241 122.02098597411980 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = -140.798108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 8769.366797 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = -46038.574600 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = -21790.947050 New scale = 1.0212500000000007 ============================== Iteration 4 Current scale = 1.0212500000000007 Pressure = 6686.000005 Step reduced to 0.0025 New scale = 1.0237500000000006 ============================== Iteration 5 Current scale = 1.0237500000000006 Pressure = -8004.691418 Step reduced to 0.00125 New scale = 1.0225000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -6765.477653 Step reduced to 0.005 New scale = 1.0175000000000007 ============================== Iteration 2 Current scale = 1.0175000000000007 Pressure = 21842.076550 Step reduced to 0.0025 New scale = 1.0200000000000007 ============================== Iteration 3 Current scale = 1.0200000000000007 Pressure = 15336.003480 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = -6678.680190 Step reduced to 0.00125 New scale = 1.0212500000000007 ============================== Iteration 5 Current scale = 1.0212500000000007 Pressure = 4288.357337 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1749.83 K Uncertainty = 35.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1749.7452598920795 35.594032935654838 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 current fit 1 1749.7452598920795 35.594032935654838 possibilities: current fit 0 1749.7452598920795 35.594032935654838 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 -7.771028 0.128598 997.957208 7.972994 -5275.562257 -0.00000114 down 5.570e-08 1500/1 -7.657905 0.193502 1501.634275 8.087693 22137.346825 -0.00000501 down 1.870e-06 1625/1 -7.642977 0.205802 1597.084995 8.133572 11612.733290 -0.00000233 down 1.310e-06 1625/2 -7.650927 0.205540 1595.047765 8.134409 13223.302132 -0.00000504 down 1.090e-06 1625/3 -7.647132 0.210083 1630.304565 8.137500 12879.534565 -0.00000568 down 1.110e-06 1625/4 -7.650575 0.210021 1629.826305 8.147784 7193.922660 -0.00000473 down 1.510e-06 1750/1 -7.606328 0.227360 1764.378255 8.228261 1616.853577 -0.00000219 down 3.610e-07 1750/2 -7.595296 0.224797 1744.491620 8.244901 1675.769102 -0.00000322 down 6.150e-06 1750/3 -7.621003 0.225936 1753.328130 8.202579 429.839496 -0.00000379 down 2.770e-06 1750/4 -7.612492 0.227679 1766.855760 8.207234 532.500359 -0.00000632 down 5.320e-06 1875/1 -7.587759 0.239636 1859.645485 8.225674 13040.774240 -0.00000094 down 6.860e-06 1875/2 -7.567086 0.241874 1877.015435 8.296282 548.006500 -0.00000173 down 4.890e-06 1875/3 -7.548696 0.240353 1865.209440 8.310116 4211.548360 -0.00000201 down 1.200e-05 1875/4 -7.579115 0.242987 1885.647445 8.265807 5186.097548 -0.00000502 down 4.840e-06 2000/1 -7.548087 0.259955 2017.323950 8.341369 2523.837170 -0.00000366 down 3.160e-06 500/1 -7.925780 0.064910 503.722117 7.757961 127.440383 -0.00000023 down 1.170e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1749.89 K Uncertainty = 35.60 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 56 Total wall time = 76:30:31 Total seconds = 275431 Total GPU hours = 76.51 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1749.8868673320542 STD_LMP = 35.60400195653221 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.64213333 PBE_energy_eV_per_atom = -7.63101168 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.57972634 PBE_energy_eV_per_atom = -7.56959091 DH_LMP_raw_PBE = 0.06240700 eV/atom DH_LMP_PBE = 0.01590750 eV/atom DH_PBE = 0.01492127 eV/atom Cp_solid_PBE = 2.39692155e-04 eV/atom/K Cp_liquid_PBE = 3.18301852e-04 eV/atom/K Cp_avg_PBE = 2.78997003e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.06142077 eV/atom MT_PBE = 1641.39805241 K