======================================================================================================= 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 -10.657164180000001 -7.9188089700000006 8.2294698799999999 0.0000000000000000 7.9188180300000006 8.2294699300000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.657 11.421 11.421 87.796 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002 0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002 -9.3833592418203687E-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/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', '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 = -651.010932 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 = 19395.652000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -47611.018100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -14978.750800 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 19395.652000 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2335.943145 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 = 28700.546500 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -36724.532100 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -4908.726770 Converged! 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 = 17799.983300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -43625.688400 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -13113.679310 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 17799.983400 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 1942.642723 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/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 = 6615.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6641.5154256109008 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 = 76441.307500 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = 10357.768340 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -37862.804400 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = -26498.005600 New scale = 1.0200000000000007 ============================== Iteration 5 Current scale = 1.0200000000000007 Pressure = 11899.644520 Step reduced to 0.0025 New scale = 1.0225000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/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 = 9738.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9729.1441746171513 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 = 76263.796500 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 31859.252310 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 27832.679400 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = 8225.377850 New scale = 1.0625000000000007 ============================== Iteration 5 Current scale = 1.0625000000000007 Pressure = -25966.346930 Step reduced to 0.005 New scale = 1.0575000000000008 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14276.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14277.282407009998 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 63984.230200 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 34488.850876 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 1209.861190 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14371.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14392.069236793719 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -3715.397907 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -5315.865234 Step reduced to 0.005 New scale = 1.0175000000000007 ============================== Iteration 2 Current scale = 1.0175000000000007 Pressure = 20443.892200 Step reduced to 0.0025 New scale = 1.0200000000000007 ============================== Iteration 3 Current scale = 1.0200000000000007 Pressure = 14869.964370 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = -10030.450513 Step reduced to 0.00125 New scale = 1.0212500000000007 ============================== Iteration 5 Current scale = 1.0212500000000007 Pressure = -656.530748 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = -3343.124442 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -6664.835870 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 2289.923650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 12343.687454 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -21523.010130 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = 2652.149690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -28648.761300 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = -8296.962583 New scale = 1.032500000000001 ============================== Iteration 3 Current scale = 1.032500000000001 Pressure = 14468.472177 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 4 Current scale = 1.035000000000001 Pressure = 4040.614667 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3223.11 K Uncertainty = 10183.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3223.1057445038650 10188.024962548936 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -10530.663290 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -18055.079370 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = 18380.049500 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 4 Current scale = 1.050000000000001 Pressure = 2473.307850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 6075.946520 New scale = 1.060000000000001 ============================== Iteration 2 Current scale = 1.060000000000001 Pressure = -24754.683080 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 3 Current scale = 1.055000000000001 Pressure = 6363.554710 Step reduced to 0.0025 New scale = 1.057500000000001 ============================== Iteration 4 Current scale = 1.057500000000001 Pressure = -30547.136090 Step reduced to 0.00125 New scale = 1.056250000000001 ============================== Iteration 5 Current scale = 1.056250000000001 Pressure = -20809.626910 New scale = 1.055000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -13168.497373 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 2 Current scale = 1.0500000000000012 Pressure = 8831.996980 Step reduced to 0.0025 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = -1012.531020 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.46 K Uncertainty = 164.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3297.8713712647373 166.10710599333072 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3297.8713712647373 166.10710599333072 possibilities: current fit 0 3297.8713712647373 166.10710599333072 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 38731.393200 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = 4893.266090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -3854.101263 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -10158.533830 Step reduced to 0.005 New scale = 1.0400000000000011 ============================== Iteration 2 Current scale = 1.0400000000000011 Pressure = 35247.224450 Step reduced to 0.0025 New scale = 1.042500000000001 ============================== Iteration 3 Current scale = 1.042500000000001 Pressure = 12268.192700 New scale = 1.045000000000001 ============================== Iteration 4 Current scale = 1.045000000000001 Pressure = 4231.007140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 26040.779900 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = -1969.168210 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 10845.601894 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = -30788.594000 Step reduced to 0.005 New scale = 1.0400000000000011 ============================== Iteration 3 Current scale = 1.0400000000000011 Pressure = -43.189250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0400000000000011 ============================== Iteration 1 Current scale = 1.0400000000000011 Pressure = -31086.720100 Step reduced to 0.005 New scale = 1.0350000000000013 ============================== Iteration 2 Current scale = 1.0350000000000013 Pressure = -29.548648 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', '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 /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 4 | 1 | 5 3400 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3302.47 K Uncertainty = 92.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3303.0996589480792 92.101715798953791 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 4 1 5 3400 1 3 4 3600 0 4 4 current fit 1 3303.0996589480792 92.101715798953791 possibilities: current fit 1 3302.7296579380732 91.527058019605590 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 -8.154271 0.127800 992.377456 10.630971 38.606295 0.00000050 up 5.760e-09 P6/mmm (191) 1500/1 -8.083448 0.192967 1498.410005 10.766079 -3683.321971 0.00000004 up 5.710e-09 P6/mmm (191) 2000/1 -8.013843 0.261108 2027.525430 10.868202 663.454004 -0.00000150 down 7.270e-09 P6/mmm (191) 2800/1 -7.882772 0.359404 2790.803830 11.032833 13551.640915 -0.00000252 down 4.010e-08 P1 (1) 2800/2 -7.883957 0.361772 2809.196825 11.050571 12277.152072 -0.00000644 down 1.020e-08 2800/3 -7.877662 0.358764 2785.838080 11.074887 7483.771740 -0.00000626 down 1.180e-09 P1 (1) 2800/4 -7.876040 0.358040 2780.217905 11.093636 4080.958394 -0.00000937 down 1.040e-10 P1 (1) 3200/1 -7.339048 0.405656 3149.957045 12.540244 -2476.141318 0.00001338 up 3.990e-05 P1 (1) 3200/2 -7.798575 0.411115 3192.345490 11.233681 5513.263785 -0.00002374 down 8.200e-08 3200/3 -7.759320 0.413294 3209.268615 11.227037 22541.027950 -0.00001898 down 4.070e-08 P1 (1) 3200/4 -7.740832 0.418876 3252.609900 11.364782 313.489314 -0.00001549 down 5.200e-08 P1 (1) 3200/5 -7.761587 0.417741 3243.795435 11.243548 19301.551980 -0.00001588 down 5.000e-08 3400/1 -7.183980 0.428697 3328.873535 12.810113 17987.943793 0.00003333 up 3.090e-05 P1 (1) 3400/2 -7.307393 0.424094 3293.130885 12.405700 18846.273120 0.00002486 up 3.180e-05 P1 (1) 3400/3 -7.656740 0.448577 3483.246655 11.556829 4045.555839 -0.00002031 down 2.790e-08 P1 (1) 3400/4 -7.152153 0.430632 3343.898335 12.755545 33393.324000 0.00003477 up 2.930e-05 P1 (1) 3600/1 -7.177303 0.458115 3557.310915 12.762424 27364.858910 0.00002247 up 5.540e-05 P1 (1) 3600/2 -7.313870 0.458842 3562.948710 12.337556 25870.375240 0.00002188 up 3.350e-05 P1 (1) 3600/3 -7.091863 0.452191 3511.305005 13.004901 32442.005445 0.00003775 up 5.650e-05 P1 (1) 3600/4 -7.177468 0.461934 3586.965490 12.943340 12017.571085 0.00002203 up 5.770e-05 P1 (1) 500/1 -8.221320 0.064247 498.883050 10.527711 1159.494243 -0.00000020 down 1.610e-09 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 4 | 1 | 5 3400 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3302.61 K Uncertainty = 92.21 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/cost_table.out Collected 88 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 88 Total wall time = 34:40:36 Total seconds = 124836 Total GPU hours = 34.68 ==================================== === PBE correction === N rows with PBE energy = 9 MT_LMP = 3302.6127623153884 STD_LMP = 92.21335840072234 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.75328704 PBE_energy_eV_per_atom = -7.80326373 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.21606259 PBE_energy_eV_per_atom = -7.21916099 DH_LMP_raw_PBE = 0.53722444 eV/atom DH_LMP_PBE = 0.50723530 eV/atom DH_PBE = 0.55411360 eV/atom Cp_solid_PBE = 1.81752363e-04 eV/atom/K Cp_liquid_PBE = 3.92231944e-04 eV/atom/K Cp_avg_PBE = 2.72628544e-04 eV/atom/K DeltaT_PBE = 110.00 K DH_raw_PBE = 0.58410274 eV/atom MT_PBE = 3607.83770005 K