======================================================================================================= 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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] 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 = -1799.870524 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 = 18380.259100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48849.010300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -15563.622600 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 18380.259100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1195.375394 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 26252.024700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -41456.453200 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -8608.324580 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 26252.024700 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = 8169.723820 New scale = 1.0075000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 16144.369800 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -48124.872600 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -16584.322300 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 16144.051000 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 217.150105 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/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 = 6626.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.8231194255031 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: 1.0100000000000005 ============================== Iteration 1 Current scale = 1.0100000000000005 Pressure = 79001.177000 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = 23177.758430 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -33719.270100 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = -9714.546209 New scale = 1.0200000000000007 ============================== Iteration 5 Current scale = 1.0200000000000007 Pressure = 23829.003900 Step reduced to 0.0025 New scale = 1.0225000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 9759.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9720.6574743073161 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: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 94437.598400 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 35325.065280 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 22383.820850 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = -33209.161580 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 5 Current scale = 1.0475000000000008 Pressure = -20103.791930 New scale = 1.0425000000000009 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 12756.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12763.639405660248 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: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 82800.542260 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = 62117.684000 New scale = 1.0625000000000009 ============================== Iteration 3 Current scale = 1.0625000000000009 Pressure = 25653.945600 New scale = 1.072500000000001 ============================== Iteration 4 Current scale = 1.072500000000001 Pressure = 9469.883810 New scale = 1.082500000000001 ============================== Iteration 5 Current scale = 1.082500000000001 Pressure = -2363.398240 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 17723.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17738.527103960419 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: 1.082500000000001 ============================== Iteration 1 Current scale = 1.082500000000001 Pressure = -30713.252590 Step reduced to 0.005 New scale = 1.077500000000001 ============================== Iteration 2 Current scale = 1.077500000000001 Pressure = -25785.302870 New scale = 1.0725000000000011 ============================== Iteration 3 Current scale = 1.0725000000000011 Pressure = -27636.149030 New scale = 1.0675000000000012 ============================== Iteration 4 Current scale = 1.0675000000000012 Pressure = -11576.369710 New scale = 1.0625000000000013 ============================== Iteration 5 Current scale = 1.0625000000000013 Pressure = -11173.077204 New scale = 1.0575000000000014 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 17762.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17728.728047876724 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: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -5171.901710 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 19999.020300 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 13103.205370 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 4869.240599 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] 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/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/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 = 17773.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17758.147408568435 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: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -11970.888530 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 36522.098180 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 31394.953000 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 25482.088300 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 9466.719650 New scale = 1.0475000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -16612.520370 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 27981.079000 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -7657.528420 Step reduced to 0.00125 New scale = 1.0437500000000008 ============================== Iteration 4 Current scale = 1.0437500000000008 Pressure = -5231.794810 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = 11438.424490 Step reduced to 0.000625 New scale = 1.043125000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.043125000000001 ============================== Iteration 1 Current scale = 1.043125000000001 Pressure = 14488.695290 New scale = 1.053125000000001 ============================== Iteration 2 Current scale = 1.053125000000001 Pressure = -3988.227380 Converged! 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: 1.0575000000000014 ============================== Iteration 1 Current scale = 1.0575000000000014 Pressure = -13004.081810 Step reduced to 0.005 New scale = 1.0525000000000015 ============================== Iteration 2 Current scale = 1.0525000000000015 Pressure = 24694.715990 Step reduced to 0.0025 New scale = 1.0550000000000015 ============================== Iteration 3 Current scale = 1.0550000000000015 Pressure = 13847.875010 New scale = 1.0575000000000014 ============================== Iteration 4 Current scale = 1.0575000000000014 Pressure = -23470.784930 Step reduced to 0.00125 New scale = 1.0562500000000015 ============================== Iteration 5 Current scale = 1.0562500000000015 Pressure = -2145.310660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0562500000000015 ============================== Iteration 1 Current scale = 1.0562500000000015 Pressure = -1644.474393 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0562500000000015 ============================== Iteration 1 Current scale = 1.0562500000000015 Pressure = 52.917960 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3237.36 K Uncertainty = 407.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3236.1655594014574 407.34758095573170 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 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 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.053125000000001 ============================== Iteration 1 Current scale = 1.053125000000001 Pressure = -106346.749900 Step reduced to 0.005 New scale = 1.048125000000001 ============================== Iteration 2 Current scale = 1.048125000000001 Pressure = -51626.611200 New scale = 1.0431250000000012 ============================== Iteration 3 Current scale = 1.0431250000000012 Pressure = -42780.234500 New scale = 1.0381250000000013 ============================== Iteration 4 Current scale = 1.0381250000000013 Pressure = -48484.888300 New scale = 1.0331250000000014 ============================== Iteration 5 Current scale = 1.0331250000000014 Pressure = -8799.788270 New scale = 1.0281250000000015 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] 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/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3235.99 K Uncertainty = 406.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3235.6277548160165 408.42336265570520 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 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 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.053125000000001 ============================== Iteration 1 Current scale = 1.053125000000001 Pressure = -82968.886300 Step reduced to 0.005 New scale = 1.048125000000001 ============================== Iteration 2 Current scale = 1.048125000000001 Pressure = -63494.433900 New scale = 1.0431250000000012 ============================== Iteration 3 Current scale = 1.0431250000000012 Pressure = -56429.576900 New scale = 1.0381250000000013 ============================== Iteration 4 Current scale = 1.0381250000000013 Pressure = -24417.293100 New scale = 1.0331250000000014 ============================== Iteration 5 Current scale = 1.0331250000000014 Pressure = -13279.743630 New scale = 1.0281250000000015 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3393.46 K Uncertainty = 270.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3393.7224049389774 271.69812315119145 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0281250000000015 ============================== Iteration 1 Current scale = 1.0281250000000015 Pressure = 10138.445060 New scale = 1.0381250000000015 ============================== Iteration 2 Current scale = 1.0381250000000015 Pressure = -33956.624020 Step reduced to 0.005 New scale = 1.0331250000000016 ============================== Iteration 3 Current scale = 1.0331250000000016 Pressure = -16007.702620 New scale = 1.0281250000000017 ============================== Iteration 4 Current scale = 1.0281250000000017 Pressure = -6173.495098 New scale = 1.0231250000000018 ============================== Iteration 5 Current scale = 1.0231250000000018 Pressure = 10410.669970 Step reduced to 0.0025 New scale = 1.0256250000000018 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0256250000000018 ============================== Iteration 1 Current scale = 1.0256250000000018 Pressure = 17219.678600 New scale = 1.0356250000000018 ============================== Iteration 2 Current scale = 1.0356250000000018 Pressure = -41057.539500 Step reduced to 0.005 New scale = 1.030625000000002 ============================== Iteration 3 Current scale = 1.030625000000002 Pressure = -22689.309010 New scale = 1.025625000000002 ============================== Iteration 4 Current scale = 1.025625000000002 Pressure = 49729.426800 Step reduced to 0.0025 New scale = 1.028125000000002 ============================== Iteration 5 Current scale = 1.028125000000002 Pressure = -3563.614530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.028125000000002 ============================== Iteration 1 Current scale = 1.028125000000002 Pressure = -4898.384417 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3518.22 K Uncertainty = 106.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3518.1957964345302 106.11604250829086 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 current fit 1 3518.1957964345302 106.11604250829086 possibilities: current fit 0 3518.1957964345302 106.11604250829086 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 -8.657144 0.128538 998.111725 10.175632 986.159652 -0.00000012 down 1.680e-10 1500/1 -8.588931 0.193037 1498.952730 10.305903 -3573.988470 0.00000029 up 9.130e-09 2000/1 -8.517395 0.258010 2003.470205 10.416253 -654.138554 -0.00000059 down 7.090e-09 2800/1 -8.364935 0.362297 2813.271225 10.634965 10437.686945 -0.00000320 down 1.820e-08 3200/1 -8.295567 0.416145 3231.407380 10.768466 10189.832550 -0.00000582 down 7.040e-08 3200/2 -8.283804 0.411860 3198.132845 10.837643 -1544.175541 -0.00000632 down 5.300e-08 3200/3 -8.255754 0.417111 3238.903335 10.919573 -6001.155765 -0.00000869 down 1.210e-07 3200/4 -8.258986 0.410053 3184.098085 10.836508 8591.536393 -0.00000237 down 2.510e-08 3600/1 -8.055497 0.473041 3673.206640 11.532622 -38273.879150 -0.00002185 down 1.670e-07 3600/2 -7.789021 0.462336 3590.080685 12.010889 15024.559665 0.00001938 up 2.250e-05 3600/3 -7.713717 0.454973 3532.912565 12.363369 40.192226 0.00002455 up 3.800e-05 3600/4 -7.549427 0.453157 3518.809700 12.512291 33847.914550 0.00004366 up 4.240e-05 4000/1 -7.418062 0.514829 3997.699870 13.268159 16861.806795 0.00002028 up 8.560e-05 4000/2 -7.429511 0.515510 4002.986685 13.076671 25578.727435 0.00003612 up 1.000e-04 4000/3 -7.462019 0.501894 3897.252640 12.758793 43234.557000 0.00005051 up 8.640e-05 4000/4 -7.425638 0.514520 3995.300835 13.099478 28712.456700 0.00003231 up 8.830e-05 4400/1 -7.304969 0.563736 4377.464265 13.786072 6548.474018 0.00001446 up 8.870e-05 500/1 -8.720682 0.063901 496.193778 10.074831 1712.524454 0.00000013 up 1.420e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3518.91 K Uncertainty = 106.57 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/bc7fddca-073d-496c-a948-a0f738f782ac/HfB2/Dir_lammps/cost_table.out Collected 89 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 89 Total wall time = 71:17:45 Total seconds = 256665 Total GPU hours = 71.30 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3518.91057510656 STD_LMP = 106.57281653680347 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.23131815 PBE_energy_eV_per_atom = -9.17625285 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.67466691 PBE_energy_eV_per_atom = -8.59045401 DH_LMP_raw_PBE = 0.55665123 eV/atom DH_LMP_PBE = 0.46569508 eV/atom DH_PBE = 0.49484269 eV/atom Cp_solid_PBE = 1.89491979e-04 eV/atom/K Cp_liquid_PBE = 4.76456327e-04 eV/atom/K Cp_avg_PBE = 2.84237969e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.58579884 eV/atom MT_PBE = 3739.15727318 K