======================================================================================================= 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: -9.0777808800000006 0.0000000000000000 6.4575354200000001 4.5388904400000003 -7.8615912899999998 6.4575354200000001 4.5388904400000003 7.8615912899999998 6.4575354200000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.140 11.140 11.140 89.771 89.771 89.771 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.3439387387665894E-002 3.6719693693832947E-002 3.6719693693832947E-002 0.0000000000000000 -6.3600355393189117E-002 6.3600355393189117E-002 5.1619280678035111E-002 5.1619280678035111E-002 5.1619280678035111E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] 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 = 12.289109 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 = 29331.569200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -38583.175000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4914.211930 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 25325.353200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -39079.624900 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -8916.908880 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 25324.994400 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 7420.097297 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 21484.799900 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -40365.753700 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = -11530.748850 New scale = 1.0100000000000005 ============================== Iteration 4 Current scale = 1.0100000000000005 Pressure = 21488.328800 Step reduced to 0.0025 New scale = 1.0125000000000004 ============================== Iteration 5 Current scale = 1.0125000000000004 Pressure = 4362.346786 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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 = 6611.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.0583353952134 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 72700.524500 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 22940.698200 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -39908.353000 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -9051.306700 New scale = 1.0225000000000006 ============================== Iteration 5 Current scale = 1.0225000000000006 Pressure = 18482.430300 Step reduced to 0.0025 New scale = 1.0250000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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 = 9736.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9702.4642201764218 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 = 86547.124000 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 57499.436700 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 14585.731750 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -39084.329900 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = -22742.664700 New scale = 1.0450000000000008 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12750.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12760.073436390387 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 77605.919200 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = 31703.035900 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = 21394.066980 New scale = 1.0750000000000008 ============================== Iteration 4 Current scale = 1.0750000000000008 Pressure = 8275.954790 New scale = 1.0850000000000009 ============================== Iteration 5 Current scale = 1.0850000000000009 Pressure = -27090.352570 Step reduced to 0.005 New scale = 1.080000000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17744.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17728.362184673279 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.080000000000001 ============================== Iteration 1 Current scale = 1.080000000000001 Pressure = -54249.214900 Step reduced to 0.005 New scale = 1.075000000000001 ============================== Iteration 2 Current scale = 1.075000000000001 Pressure = -42246.516980 New scale = 1.0700000000000012 ============================== Iteration 3 Current scale = 1.0700000000000012 Pressure = -28972.025980 New scale = 1.0650000000000013 ============================== Iteration 4 Current scale = 1.0650000000000013 Pressure = -20379.550259 New scale = 1.0600000000000014 ============================== Iteration 5 Current scale = 1.0600000000000014 Pressure = -15438.255190 New scale = 1.0550000000000015 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17752.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17709.528891706523 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 3297.602590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 7290.611677 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -55662.130900 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = -34674.486700 New scale = 1.045000000000001 ============================== Iteration 4 Current scale = 1.045000000000001 Pressure = -11267.622070 New scale = 1.0400000000000011 ============================== Iteration 5 Current scale = 1.0400000000000011 Pressure = 21989.722790 Step reduced to 0.0025 New scale = 1.042500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = 14318.725280 New scale = 1.052500000000001 ============================== Iteration 2 Current scale = 1.052500000000001 /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] 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 /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 8 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 3600 | 3 | 0 | 3 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3688.29 K Uncertainty = 13667.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3688.2901883475702 13619.722316584001 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 0 3 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = 8867.626730 New scale = 1.052500000000001 ============================== Iteration 2 Current scale = 1.052500000000001 Pressure = -34835.192100 Step reduced to 0.005 New scale = 1.0475000000000012 ============================== Iteration 3 Current scale = 1.0475000000000012 Pressure = -15361.852590 New scale = 1.0425000000000013 ============================== Iteration 4 Current scale = 1.0425000000000013 Pressure = 12046.985042 Step reduced to 0.0025 New scale = 1.0450000000000013 ============================== Iteration 5 Current scale = 1.0450000000000013 Pressure = -9736.224180 Step reduced to 0.00125 New scale = 1.0437500000000013 Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0550000000000015 ============================== Iteration 1 Current scale = 1.0550000000000015 Pressure = -7130.617075 Step reduced to 0.005 New scale = 1.0500000000000016 ============================== Iteration 2 Current scale = 1.0500000000000016 Pressure = 34241.293920 Step reduced to 0.0025 New scale = 1.0525000000000015 ============================== Iteration 3 Current scale = 1.0525000000000015 Pressure = 3204.046790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0525000000000015 ============================== Iteration 1 Current scale = 1.0525000000000015 Pressure = -5789.433470 Step reduced to 0.005 New scale = 1.0475000000000017 ============================== Iteration 2 Current scale = 1.0475000000000017 Pressure = 8230.401050 Step reduced to 0.0025 New scale = 1.0500000000000016 ============================== Iteration 3 Current scale = 1.0500000000000016 Pressure = 7478.213869 New scale = 1.0525000000000015 ============================== Iteration 4 Current scale = 1.0525000000000015 Pressure = 10701.244543 New scale = 1.0550000000000015 ============================== Iteration 5 Current scale = 1.0550000000000015 Pressure = -14600.993222 Step reduced to 0.00125 New scale = 1.0537500000000015 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0537500000000015 ============================== Iteration 1 Current scale = 1.0537500000000015 Pressure = 14796.613380 New scale = 1.0637500000000015 ============================== Iteration 2 Current scale = 1.0637500000000015 Pressure = -43473.315500 Step reduced to 0.005 New scale = 1.0587500000000016 ============================== Iteration 3 Current scale = 1.0587500000000016 Pressure = -14193.018190 New scale = 1.0537500000000017 ============================== Iteration 4 Current scale = 1.0537500000000017 Pressure = -2728.830850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3988.55 K Uncertainty = 12432.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3988.5506708150733 12478.891147126376 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 1 1 === Find next job to run === 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 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: 1.080000000000001 ============================== Iteration 1 Current scale = 1.080000000000001 Pressure = -20652.348218 Step reduced to 0.005 New scale = 1.075000000000001 ============================== Iteration 2 Current scale = 1.075000000000001 Pressure = -2988.214440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.075000000000001 ============================== Iteration 1 Current scale = 1.075000000000001 Pressure = -43660.407530 Step reduced to 0.005 New scale = 1.0700000000000012 ============================== Iteration 2 Current scale = 1.0700000000000012 Pressure = 2545.198520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0700000000000012 ============================== Iteration 1 Current scale = 1.0700000000000012 Pressure = 2688.295250 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.63 K Uncertainty = 117.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3916.3364402701895 116.96541867556621 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 4 4 current fit 1 3916.3364402701895 116.96541867556621 possibilities: current fit 0 3916.3364402701895 116.96541867556621 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------------ 1000/1 -8.003895 0.128414 996.528400 8.788144 -4151.168045 0.00000049 up 1.410e-08 P6/mmm (191) 1500/1 -7.932321 0.191781 1488.274420 8.904654 -1338.320753 -0.00000006 down 1.470e-08 P6/mmm (191) 2000/1 -7.860216 0.259265 2011.970440 9.038752 -2401.703728 0.00000004 up 2.130e-08 P6/mmm (191) 2800/1 -7.736505 0.362754 2815.077870 9.227721 6585.145593 -0.00000214 down 7.630e-09 P1 (1) 3600/1 -7.553112 0.459493 3565.799590 9.552836 7658.128363 -0.00001142 down 5.820e-08 P1 (1) 3600/2 -7.554806 0.466848 3622.873660 9.592939 -1190.829434 -0.00001713 down 7.080e-08 P1 (1) 3600/3 -7.536007 0.460284 3571.938650 9.673764 -11161.157026 -0.00001587 down 1.120e-08 P1 (1) 3600/4 -7.541217 0.464089 3601.463875 9.553634 13773.904540 -0.00000450 down 5.590e-08 P1 (1) 4000/1 -6.762562 0.503808 3909.692720 10.860854 57911.606300 0.00006287 up 8.530e-05 P1 (1) 4000/2 -6.809538 0.497107 3857.691045 10.887556 40105.064700 0.00005338 up 5.450e-05 P1 (1) 4000/3 -7.487860 0.524212 4068.035980 9.807184 -13922.470688 -0.00002150 down 8.360e-08 P1 (1) 4000/4 -6.788749 0.500172 3881.480390 10.845209 52938.863600 0.00005012 up 1.150e-04 P1 (1) 4400/1 -6.606132 0.561010 4353.597500 11.732200 17749.684955 0.00001497 up 1.720e-04 P1 (1) 4400/2 -6.606983 0.554786 4305.295455 11.676237 24311.447355 0.00001385 up 1.320e-04 P1 (1) 4400/3 -6.627791 0.565428 4387.884110 11.662550 18534.972140 0.00001191 up 1.880e-04 P1 (1) 4400/4 -6.622327 0.562690 4366.638175 11.599701 23863.776925 0.00001754 up 2.280e-04 P1 (1) 500/1 -8.072979 0.064301 498.993475 8.657852 790.064458 0.00000005 up 3.200e-09 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.39 K Uncertainty = 116.39 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/cost_table.out Collected 79 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 79 Total wall time = 56:55:49 Total seconds = 204949 Total GPU hours = 56.93 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3916.387600990806 STD_LMP = 116.39306512909384 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.52916623 PBE_energy_eV_per_atom = -7.55378444 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.72738971 PBE_energy_eV_per_atom = -6.80514066 DH_LMP_raw_PBE = 0.80177652 eV/atom DH_LMP_PBE = 0.72292571 eV/atom DH_PBE = 0.66979296 eV/atom Cp_solid_PBE = 1.65584594e-04 eV/atom/K Cp_liquid_PBE = 3.27232960e-04 eV/atom/K Cp_avg_PBE = 2.46408777e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.74864377 eV/atom MT_PBE = 3628.54551124 K