======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 12.105204980000000 4.7285431000000004 10.419514039999999 0.0000000000000000 -9.4570862000000009 5.2097570199999996 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.105 11.442 10.797 85.560 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2296325902157886E-002 -8.4592651804315772E-002 -0.0000000000000000 7.6779012622742226E-002 3.8389506311371113E-002 8.2609092671473289E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps ['Mo', 'C'] elements: ['Mo', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -21367.633800 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 14832.617000 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -3487.813642 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 38218.424200 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -36267.582900 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 972.247200 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 49484.013500 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -15744.260290 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 16068.913240 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = 941.716320 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 26923.383000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -34021.166600 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -1749.570541 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/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 = 6628.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6640.3117179897008 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 36555.014400 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -8465.166300 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 18311.312200 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -2142.626070 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/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 = 10792.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10804.215597516764 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 15598.417770 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -27401.501210 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -4812.738250 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10861.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10852.305687209377 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -1167.183396 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -322.010480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2577.333020 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 6921.547320 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -46686.145100 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -18623.661910 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = -5051.900900 New scale = 1.0150000000000006 ============================== Iteration 5 Current scale = 1.0150000000000006 Pressure = 19899.728700 Step reduced to 0.0025 New scale = 1.0175000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 14157.219650 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -37439.693700 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -9869.973810 New scale = 1.0175000000000007 ============================== Iteration 4 Current scale = 1.0175000000000007 Pressure = 16579.781900 Step reduced to 0.0025 New scale = 1.0200000000000007 ============================== Iteration 5 Current scale = 1.0200000000000007 Pressure = 3051.311126 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = 1514.273338 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2413.52 K Uncertainty = 9172.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.5200172144005 9201.2180666978893 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 2784.753462 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 13548.049390 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps ['Mo', 'C'] elements: ['Mo', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2403.01 K Uncertainty = 7814.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2403.0098420910967 7801.3413139761815 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 2 2 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 9015.566770 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -45103.390800 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -15101.440101 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -2895.546156 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 7444.082013 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -33931.228890 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -12059.364270 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 2822.692588 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.40 K Uncertainty = 179.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.3719324869953 179.64394064277505 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 2502.3719324869953 179.64394064277505 possibilities: current fit 0 2502.3719324869953 179.64394064277505 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: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = 3231.937821 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = 9154.058370 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = -40091.606900 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 3 Current scale = 1.0250000000000008 Pressure = -12868.776150 New scale = 1.020000000000001 ============================== Iteration 4 Current scale = 1.020000000000001 Pressure = 5638.125630 Step reduced to 0.0025 New scale = 1.0225000000000009 ============================== Iteration 5 Current scale = 1.0225000000000009 Pressure = -1718.067040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0225000000000009 ============================== Iteration 1 Current scale = 1.0225000000000009 Pressure = -11377.384570 Step reduced to 0.005 New scale = 1.017500000000001 ============================== Iteration 2 Current scale = 1.017500000000001 Pressure = 22737.475300 Step reduced to 0.0025 New scale = 1.020000000000001 ============================== Iteration 3 Current scale = 1.020000000000001 Pressure = 8954.021921 New scale = 1.0225000000000009 ============================== Iteration 4 Current scale = 1.0225000000000009 Pressure = -6246.813910 Step reduced to 0.00125 New scale = 1.0212500000000009 ============================== Iteration 5 Current scale = 1.0212500000000009 Pressure = 6988.882463 Step reduced to 0.000625 New scale = 1.021875000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.021875000000001 ============================== Iteration 1 Current scale = 1.021875000000001 Pressure = 4902.318520 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: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = -1184.640516 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = -5979.664944 Step reduced to 0.005 New scale = 1.0150000000000008 ============================== Iteration 2 Current scale = 1.0150000000000008 Pressure = 21009.023600 Step reduced to 0.0025 New scale = 1.0175000000000007 ============================== Iteration 3 Current scale = 1.0175000000000007 Pressure = 7122.617950 New scale = 1.0200000000000007 ============================== Iteration 4 Current scale = 1.0200000000000007 Pressure = -1642.706974 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps ['Mo', 'C'] elements: ['Mo', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 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 | 3 | 6 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2377.69 K Uncertainty = 69.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2378.2982527930390 69.609611798341504 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 3 6 2600 0 4 4 2800 0 4 4 current fit 1 2378.2982527930390 69.609611798341504 possibilities: current fit 0 2378.2982527930390 69.609611798341504 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 -10.256104 0.129731 1007.841111 12.795134 -1917.175475 0.00000023 up 1.280e-08 1500/1 -10.176557 0.195410 1518.082030 12.993735 -6142.007072 -0.00001649 down 6.080e-07 2000/1 -10.086964 0.257429 1999.887300 13.121150 6702.696784 -0.00002173 down 3.150e-07 2000/2 -10.101558 0.255525 1985.095685 13.045249 18472.301190 -0.00001422 down 1.860e-08 2000/3 -10.104679 0.252269 1959.807105 13.037444 20972.235243 -0.00000569 down 6.720e-08 2000/4 -10.080960 0.256677 1994.046580 13.127657 11659.009910 -0.00002124 down 6.080e-07 2400/1 -9.868302 0.312380 2426.789185 13.451868 -694.848333 -0.00001013 down 1.030e-05 2400/2 -10.029851 0.305871 2376.225785 13.240419 7817.658749 -0.00002304 down 1.350e-07 2400/3 -9.993600 0.310214 2409.957930 13.334413 -5411.565120 -0.00002360 down 3.740e-07 2400/4 -10.020887 0.311158 2417.294890 13.212710 11937.006560 -0.00002527 down 1.590e-07 2400/5 -9.949703 0.318546 2474.689550 13.413551 -9024.356182 -0.00002287 down 7.470e-06 2400/6 -9.921222 0.317264 2464.734315 13.380425 346.861696 -0.00001104 down 1.030e-05 2600/1 -9.765351 0.330442 2567.106335 13.593267 -893.813691 0.00000558 up 1.910e-05 2600/2 -9.794722 0.338315 2628.269405 13.511321 6520.738572 0.00000076 up 1.000e-05 2600/3 -9.758389 0.330829 2570.111300 13.476922 14542.758395 0.00001447 up 2.240e-05 2600/4 -9.785091 0.330926 2570.863220 13.503369 7523.422881 0.00000757 up 1.600e-05 2800/1 -9.648427 0.358744 2786.973115 13.793477 -3240.338849 0.00001333 up 2.440e-05 2800/2 -9.619978 0.361819 2810.864260 13.891359 -6021.719685 0.00000393 up 5.200e-05 2800/3 -9.631983 0.360663 2801.881790 13.835986 3296.239830 0.00001307 up 4.430e-05 2800/4 -9.622111 0.356650 2770.707790 13.848114 2673.904788 0.00001225 up 3.090e-05 500/1 -10.351583 0.064807 503.469327 12.611021 -2195.063179 0.00000000 up 2.530e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 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 | 3 | 6 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2378.05 K Uncertainty = 69.27 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b039ea2a-c146-46d3-9c0e-ab2179d6eab4/Mo8C4/Dir_lammps/cost_table.out Collected 81 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 81 Total wall time = 59:36:16 Total seconds = 214576 Total GPU hours = 59.60 ==================================== === PBE correction === N rows with PBE energy = 6 MT_LMP = 2378.0456894981835 STD_LMP = 69.27335614203878 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.01236194 PBE_energy_eV_per_atom = -10.04919694 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.94628778 PBE_energy_eV_per_atom = -9.98006391 DH_LMP_raw_PBE = 0.06607417 eV/atom DH_LMP_PBE = 0.06607417 eV/atom DH_PBE = 0.06913303 eV/atom Cp_solid_PBE = 1.75617520e-04 eV/atom/K Cp_liquid_PBE = 8.11803559e-04 eV/atom/K Cp_avg_PBE = 2.63426280e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.06913303 eV/atom MT_PBE = 2488.13593191 K