======================================================================================================= 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 -10.437641970000000 7.8316954100000000 8.1389394900000003 0.0000000000000000 7.8316984400000003 -8.1389394900000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.438 11.295 11.295 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.3843124266456469E-002 6.3843124266456469E-002 0.0000000000000000 6.1433077041138338E-002 -6.1433053273340740E-002 -9.5807080073661496E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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 = 527.939155 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 = 27990.756800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -35427.657500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5978.194824 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 27990.761300 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 10656.544570 New scale = 1.0050000000000001 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 = 25742.089700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -33442.532600 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -3940.306737 Converged! 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 = 87731.034600 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 26359.662820 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -43752.515900 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 18951.599740 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -8819.314240 Step reduced to 0.00125 New scale = 1.0262500000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/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 = 6631.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.9853837261508 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 109217.075400 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 60560.819000 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = 4763.228281 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/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 = 10814.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10798.721836937268 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 87589.974200 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 32623.226544 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -15961.609610 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = 11684.461011 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 5 Current scale = 1.0437500000000004 Pressure = 9097.235600 New scale = 1.0462500000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/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 = 10852.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10881.951439699978 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -26401.007645 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = 29589.157100 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = -12666.685350 Step reduced to 0.00125 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 18728.693240 Step reduced to 0.000625 New scale = 1.0231250000000005 ============================== Iteration 5 Current scale = 1.0231250000000005 Pressure = 37402.706500 New scale = 1.0237500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = 21358.943480 New scale = 1.0337500000000006 ============================== Iteration 2 Current scale = 1.0337500000000006 Pressure = 2517.300670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -3824.050250 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -6893.596631 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 11531.225530 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = -6097.476701 Step reduced to 0.00125 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = 1316.806235 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 6525.077730 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -40590.527700 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -14074.636310 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 1110.360880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -2747.367805 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/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 = 9181.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.5200172144005 9185.7763539325915 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 4650.881667 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 4754.558144 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 17003.838400 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -18843.353350 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -4073.039200 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7f56e8d5-0ac6-4ae4-96b0-c0eea214a21a/HfB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.96 K Uncertainty = 178.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.7863780330781 179.27570556347126 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 2502.7863780330781 179.27570556347126 possibilities: current fit 0 2502.7863780330781 179.27570556347126 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: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 12410.133116 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -25093.991994 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -12865.681950 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 18178.655170 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 1722.466732 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -2902.780563 Converged! Now running full trajectory...