======================================================================================================= 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: -9.8299319999999994 2.0000000000000000E-008 5.4313011400000004 4.9149650400000002 -8.5129722000000001 5.4313011400000004 4.9149669599999992 8.5129721800000002 5.4313011400000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.231 11.231 11.231 98.579 98.579 98.579 In UNIT-cell, number of atoms: 3 6 total: 9 Inverse Matrix is: -6.7820069016415033E-002 3.3910034388707412E-002 3.3910034627707614E-002 7.6480064496946227E-009 -5.8733897091896053E-002 5.8733889443889603E-002 6.1372648052678822E-002 6.1372648052678828E-002 6.1372648052678828E-002 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [36, 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 = 27006.950300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 12069.126840 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7532.274148 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -27183.372789 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -9381.878013 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 7495.922570 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -23297.833590 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -6414.769660 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 7495.851310 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -1132.382180 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 7755.898420 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -27985.105430 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -11238.878117 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 7772.424990 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -888.807210 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -1767.842720 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 6621.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.2189952953931 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -10986.929170 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 13631.646290 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 17191.851184 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 2492.567834 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 9718.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9743.6279395366837 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 14306.780350 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -2249.178318 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 14269.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14297.537284164049 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -1709.700286 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/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 = 14406.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14453.873139841642 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 7542.095829 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -18250.129619 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -3761.640081 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -4714.129530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -7756.197671 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 7238.711210 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -5235.063864 Step reduced to 0.00125 New scale = 1.0262500000000008 ============================== Iteration 4 Current scale = 1.0262500000000008 Pressure = -1695.189690 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 11323.089740 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -6281.068374 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -13306.545271 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = -3996.217014 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -7449.491270 Step reduced to 0.005 New scale = 1.030000000000001 ============================== Iteration 2 Current scale = 1.030000000000001 Pressure = -1088.147370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.030000000000001 ============================== Iteration 1 Current scale = 1.030000000000001 Pressure = 11124.986890 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = -2001.259170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3223.11 K Uncertainty = 10177.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3223.1057445038650 10196.017394753084 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 16399.149450 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 10594.356850 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -16250.161130 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 4 Current scale = 1.0500000000000007 Pressure = -6286.436270 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = -8181.059183 New scale = 1.040000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 7982.337030 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = -15645.145810 Step reduced to 0.005 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = 4050.650740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -1530.238440 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 4 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3382.08 K Uncertainty = 12147.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3382.0780989649998 12154.741090599598 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 === 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 18690.499870 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = 1794.310039 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3396.36 K Uncertainty = 12045.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3396.3620909961596 12019.472071952961 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 4000 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = 9603.984020 New scale = 1.065000000000001 ============================== Iteration 2 Current scale = 1.065000000000001 Pressure = -5215.421720 Step reduced to 0.005 New scale = 1.0600000000000012 ============================== Iteration 3 Current scale = 1.0600000000000012 Pressure = -10472.113219 New scale = 1.0550000000000013 ============================== Iteration 4 Current scale = 1.0550000000000013 Pressure = -10208.345452 New scale = 1.0500000000000014 ============================== Iteration 5 Current scale = 1.0500000000000014 Pressure = 6441.247000 Step reduced to 0.0025 New scale = 1.0525000000000013 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0525000000000013 ============================== Iteration 1 Current scale = 1.0525000000000013 Pressure = -1892.091450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0525000000000013 ============================== Iteration 1 Current scale = 1.0525000000000013 Pressure = 8634.527380 New scale = 1.0625000000000013 ============================== Iteration 2 Current scale = 1.0625000000000013 Pressure = 6804.045180 New scale = 1.0725000000000013 ============================== Iteration 3 Current scale = 1.0725000000000013 Pressure = -3884.027346 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3466.47 K Uncertainty = 14055.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3466.4652608960000 14086.010720391103 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 4000 1 3 4 === 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 1 MD duplicate(s) at 4400.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0725000000000013 ============================== Iteration 1 Current scale = 1.0725000000000013 Pressure = -298.765490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 1 | 3 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3463.36 K Uncertainty = 11762.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3463.3589276974271 11783.916121776863 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 4000 1 3 4 4400 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0725000000000013 ============================== Iteration 1 Current scale = 1.0725000000000013 Pressure = -2884.203210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0725000000000013 ============================== Iteration 1 Current scale = 1.0725000000000013 Pressure = -3730.012370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0725000000000013 ============================== Iteration 1 Current scale = 1.0725000000000013 Pressure = 11018.130621 New scale = 1.0825000000000014 ============================== Iteration 2 Current scale = 1.0825000000000014 Pressure = -2674.138660 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3465.87 K Uncertainty = 212.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3464.6864544212008 212.67915831744702 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 4000 1 3 4 4400 0 4 4 current fit 1 3464.6864544212008 212.67915831744702 possibilities: current fit 1 3465.6056146449364 212.47924033148345 possibilities: 500.00000000000000 2 0 2 1 3465.2800239399994 211.76449697623903 1000.0000000000000 2 0 2 1 3464.9673912097501 212.53378551492261 1000.0000000000000 2 0 2 1 3465.9465861473914 211.45966858719532 1500.0000000000000 2 0 2 1 3465.4612863023031 211.23370595241497 1500.0000000000000 2 0 2 1 3465.3210320374565 210.47732927083797 2000.0000000000000 2 0 2 1 3466.7487641315120 207.85477735194331 2000.0000000000000 2 0 2 1 3467.1506979462019 208.78767836508044 2800.0000000000000 8 0 8 1 3496.1245425755151 173.48506843773083 2800.0000000000000 7 1 8 1 3426.9327827811048 260.96573624566133 3200.0000000000000 6 2 8 1 3482.6972366695436 189.92216014219846 3200.0000000000000 5 3 8 1 3396.0563053392284 213.54882989734864 3600.0000000000000 2 6 8 1 3413.4291910388338 179.50341470362113 3600.0000000000000 4 4 8 1 3599.6065514728425 232.83391031727083 4000.0000000000000 2 6 8 1 3473.4249616716666 204.66208406743974 4000.0000000000000 1 7 8 1 3410.4154173763454 165.23966299248954 4400.0000000000000 0 8 8 1 3436.3369715739577 171.62056065764529 750.00000000000000 4 0 4 1 3463.7352007135328 211.43854930768236 1250.0000000000000 4 0 4 1 3465.0484795465140 210.88045754252937 1750.0000000000000 4 0 4 1 3467.0776416153244 204.06549791650727 2400.0000000000000 4 0 4 1 3475.8162863749426 189.14131612108329 3000.0000000000000 3 1 4 1 3446.4469221975260 214.67825102914631 3400.0000000000000 2 2 4 1 3447.9658135997533 191.57626584026320 3800.0000000000000 1 3 4 1 3450.5232045693642 187.84109764863408 4200.0000000000000 0 4 4 1 3426.3873482164004 168.57189104359043 === 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4000, 4000, 8 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1400 ... Using scale from current temperature folder: 1.0725000000000013 ============================== Iteration 1 Current scale = 1.0725000000000013 Pressure = -10581.235680 Step reduced to 0.005 New scale = 1.0675000000000014 ============================== Iteration 2 Current scale = 1.0675000000000014 Pressure = 6715.880044 Step reduced to 0.0025 New scale = 1.0700000000000014 ============================== Iteration 3 Current scale = 1.0700000000000014 Pressure = -14925.117150 Step reduced to 0.00125 New scale = 1.0687500000000014 ============================== Iteration 4 Current scale = 1.0687500000000014 Pressure = -5073.907740 New scale = 1.0675000000000014 ============================== Iteration 5 Current scale = 1.0675000000000014 Pressure = -8847.361200 New scale = 1.0662500000000015 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0662500000000015 ============================== Iteration 1 Current scale = 1.0662500000000015 Pressure = 5235.108240 New scale = 1.0762500000000015 ============================== Iteration 2 Current scale = 1.0762500000000015 Pressure = -2206.820540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0762500000000015 ============================== Iteration 1 Current scale = 1.0762500000000015 Pressure = 2351.768630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.0762500000000015 ============================== Iteration 1 Current scale = 1.0762500000000015 Pressure = -10372.894099 Step reduced to 0.005 New scale = 1.0712500000000016 ============================== Iteration 2 Current scale = 1.0712500000000016 Pressure = 9610.631600 Step reduced to 0.0025 New scale = 1.0737500000000015 ============================== Iteration 3 Current scale = 1.0737500000000015 Pressure = -8547.607900 Step reduced to 0.00125 New scale = 1.0725000000000016 ============================== Iteration 4 Current scale = 1.0725000000000016 Pressure = -2309.644970 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 15 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 1 | 7 | 8 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3411.14 K Uncertainty = 163.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3411.4348637426074 164.30609545973508 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 4000 1 7 8 4400 0 4 4 current fit 1 3411.4348637426074 164.30609545973508 possibilities: current fit 1 3411.7267291767166 164.31213440503333 possibilities: 500.00000000000000 2 0 2 1 3410.9598841109710 164.28188772601126 1000.0000000000000 2 0 2 1 3411.0707915058197 164.89357635047915 1000.0000000000000 2 0 2 1 3411.4210447277892 164.58842484145040 1500.0000000000000 2 0 2 1 3411.5522332971041 164.37804914412933 1500.0000000000000 2 0 2 1 3411.9858120693348 163.46472524736575 2000.0000000000000 2 0 2 1 3412.8284311217017 162.73546824623710 2000.0000000000000 2 0 2 1 3412.9218386561074 162.24101317183522 2800.0000000000000 8 0 8 1 3443.5811508793336 139.50442887096483 2800.0000000000000 7 1 8 1 3334.3323837850176 173.90205022341695 3200.0000000000000 6 2 8 1 3423.8191313289481 138.29914592869156 3200.0000000000000 5 3 8 1 3343.6067820018907 153.60048306878062 3600.0000000000000 2 6 8 1 3387.2970448305582 150.76798468289323 3600.0000000000000 3 5 8 1 3452.0213217937553 152.22736283374081 4000.0000000000000 2 14 16 1 3408.1859003067148 159.03018011705555 4000.0000000000000 2 14 16 1 3407.5041335288320 159.26242661618812 4400.0000000000000 0 8 8 1 3405.8348210302061 153.17356920555443 750.00000000000000 4 0 4 1 3411.4706608714805 164.43326915630655 1250.0000000000000 4 0 4 1 3411.2501681353397 164.03268571050859 1750.0000000000000 4 0 4 1 3412.3300726571388 162.18021684744369 2400.0000000000000 4 0 4 1 3422.7798306870181 152.43735201530498 3000.0000000000000 3 1 4 1 3376.2482391238259 153.11097844794133 3400.0000000000000 2 2 4 1 3404.9450791732938 144.30354042244252 3800.0000000000000 1 3 4 1 3418.7755625214468 160.97955994937163 4200.0000000000000 0 4 4 1 3400.6103824754632 151.41002752477058 === 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -3018.927730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -11453.053400 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = 466.797590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 1885.522404 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 7648.180550 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = -13166.457170 Step reduced to 0.005 New scale = 1.0400000000000011 ============================== Iteration 3 Current scale = 1.0400000000000011 Pressure = -723.520850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 17 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 | 4 | 0 | 4 3200 | 5 | 3 | 8 3600 | 1 | 3 | 4 4000 | 1 | 7 | 8 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3342.19 K Uncertainty = 153.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3343.8353673367387 153.69572410311207 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 5 3 8 3600 1 3 4 4000 1 7 8 4400 0 4 4 current fit 1 3343.8353673367387 153.69572410311207 possibilities: current fit 1 3341.8187132229496 153.99950768425987 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 -7.772047 0.128202 996.425379 13.750765 2595.410622 -0.00000026 down 3.460e-07 1500/1 -7.706593 0.193492 1503.882840 13.729458 2234.059013 0.00000029 up 2.140e-07 2000/1 -7.636689 0.256294 1991.996725 13.713625 3997.469981 0.00000141 up 1.870e-07 2800/1 -7.443467 0.355705 2764.649860 13.992022 -5586.554300 -0.00000147 down 9.200e-08 2800/2 -7.492328 0.362660 2818.708935 13.648377 4313.382322 -0.00000056 down 8.060e-08 2800/3 -7.469871 0.366131 2845.684480 13.899696 6000.354865 -0.00000468 down 1.350e-06 2800/4 -7.451271 0.360720 2803.632635 14.131500 3708.783700 -0.00000130 down 3.320e-07 3200/1 -7.335687 0.409745 3184.667010 14.864446 312.386024 -0.00000484 down 4.200e-06 3200/2 -7.351275 0.411443 3197.862735 14.777445 11198.522513 -0.00000444 down 6.800e-07 3200/3 -7.394274 0.407586 3167.888305 14.010060 3396.052403 -0.00000099 down 3.000e-06 3200/4 -7.379811 0.409790 3185.022130 14.671629 10852.499389 -0.00000031 down 3.410e-07 3200/5 -7.367530 0.406064 3156.062490 15.116694 5611.378665 -0.00000837 down 3.560e-07 3200/6 -7.337073 0.416234 3235.107490 14.530649 15897.408165 -0.00000842 down 8.330e-06 3200/7 -7.338656 0.410670 3191.856950 14.666749 7567.050937 0.00000156 up 3.970e-06 3200/8 -7.346897 0.410212 3188.298050 14.956613 -1785.196040 -0.00001150 down 2.670e-06 3600/1 -7.260334 0.456541 3548.383750 14.794584 13968.522856 -0.00000465 down 6.330e-06 3600/2 -7.253089 0.459997 3575.246125 15.068330 7315.402063 -0.00000667 down 4.860e-07 3600/3 -7.228167 0.467536 3633.838690 15.409138 1667.150095 -0.00001465 down 3.940e-06 3600/4 -7.225813 0.469172 3646.551010 15.036151 8292.206651 0.00000234 up 1.070e-05 4000/1 -7.132819 0.512329 3981.988385 15.710286 4402.465966 -0.00002293 down 2.690e-05 4000/2 -7.164140 0.518874 4032.854135 15.578740 8351.661580 -0.00000869 down 1.150e-06 4000/3 -7.136514 0.508753 3954.191635 15.567519 6920.673096 -0.00001661 down 1.880e-05 4000/4 -7.119579 0.522413 4060.357995 15.973421 18115.644420 -0.00000300 down 1.450e-05 4000/5 -7.093023 0.509495 3959.957085 16.109580 211.910905 -0.00000320 down 1.940e-05 4000/6 -7.059896 0.518517 4030.077385 16.268702 6722.068563 -0.00000154 down 3.150e-05 4000/7 -7.050515 0.503558 3913.817275 16.328980 1940.009494 0.00000183 up 1.320e-05 4000/8 -7.119880 0.514194 3996.479995 16.029854 11997.366770 -0.00000979 down 3.250e-05 4400/1 -6.948117 0.558200 4338.510415 16.157707 10022.258365 0.00000158 up 3.420e-05 4400/2 -6.921983 0.563025 4376.008410 16.395737 7507.002085 0.00000114 up 4.950e-05 4400/3 -6.939132 0.556434 4324.779950 16.226576 2269.134695 -0.00000026 down 4.420e-05 4400/4 -6.895940 0.558223 4338.684145 16.620908 8785.935359 0.00000368 up 7.630e-05 500/1 -7.836494 0.063921 496.812877 13.783043 4841.929513 -0.00000005 down 7.690e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 17 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 | 4 | 0 | 4 3200 | 5 | 3 | 8 3600 | 1 | 3 | 4 4000 | 1 | 7 | 8 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3343.00 K Uncertainty = 153.49 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4ca62ea4-c05d-42e5-adeb-08150c3f21c0/Si3O6/Dir_lammps/cost_table.out Collected 115 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 32 Total log files (incl. subruns) = 115 Total wall time = 27:11:47 Total seconds = 97907 Total GPU hours = 27.20 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3343.000068081382 STD_LMP = 153.4867255025155 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.38356380 PBE_energy_eV_per_atom = -7.39660624 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.34538395 PBE_energy_eV_per_atom = -7.35857025 DH_LMP_raw_PBE = 0.03817985 eV/atom DH_LMP_PBE = 0.03817985 eV/atom DH_PBE = 0.03803600 eV/atom Cp_solid_PBE = 1.93759815e-04 eV/atom/K Cp_liquid_PBE = 3.60084496e-04 eV/atom/K Cp_avg_PBE = 2.76922156e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.03803600 eV/atom MT_PBE = 3330.40483111 K