======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps ['C', 'N', 'Hf'] elements: ['C', 'N', 'Hf'] counts: [16, 16, 32] 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 = -19187.512400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 10618.427720 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -4631.262225 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 18315.076790 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -41219.898000 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -12240.664630 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 18315.124550 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 2787.452549 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 26123.828400 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -32358.337700 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = -3881.401930 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 21487.660580 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -31107.820300 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -2008.247838 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/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 = 6626.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.4491305879283 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 51921.613800 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 13961.719820 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -52669.252700 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -23973.670380 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -585.019619 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/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 = 9749.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.3134775852941 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 48228.573300 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 11711.059568 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -48842.754500 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -28560.036210 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 27021.700100 Step reduced to 0.0025 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/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 = 12727.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12706.654221712613 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 88940.483700 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 8093.763930 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -31105.083220 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = 5279.924170 Step reduced to 0.0025 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -5493.246810 Step reduced to 0.00125 New scale = 1.0487500000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15675.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15731.549456417035 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 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 74819.861700 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -2849.729907 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20795.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20822.185159098604 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 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 21787.691150 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = 11102.128710 New scale = 1.0687500000000005 ============================== Iteration 3 Current scale = 1.0687500000000005 Pressure = 566.693450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 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 4400 | 1 | 0 | 1 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4567.15 K Uncertainty = 20719.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4567.1547643079994 20709.231246667605 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 1 0 1 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -14860.209780 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -5593.093520 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = 17102.128770 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = 15717.687103 New scale = 1.0437500000000006 ============================== Iteration 5 Current scale = 1.0437500000000006 Pressure = 13265.997340 New scale = 1.0462500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 40958.654800 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -7159.917940 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = -16688.249520 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = 12330.602700 Step reduced to 0.0025 New scale = 1.0487500000000007 ============================== Iteration 5 Current scale = 1.0487500000000007 Pressure = 14764.772140 New scale = 1.0512500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = -7769.297410 Step reduced to 0.005 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = -10278.012630 New scale = 1.041250000000001 ============================== Iteration 3 Current scale = 1.041250000000001 Pressure = -1752.012480 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = -42187.023950 Step reduced to 0.005 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = -22996.660030 New scale = 1.0587500000000007 ============================== Iteration 3 Current scale = 1.0587500000000007 Pressure = 30074.743800 Step reduced to 0.0025 New scale = 1.0612500000000007 ============================== Iteration 4 Current scale = 1.0612500000000007 Pressure = -28418.714110 Step reduced to 0.00125 New scale = 1.0600000000000007 ============================== Iteration 5 Current scale = 1.0600000000000007 Pressure = -9900.958300 New scale = 1.0587500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 15563.463350 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = 20047.610100 New scale = 1.0787500000000008 ============================== Iteration 3 Current scale = 1.0787500000000008 Pressure = 3415.183380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0787500000000008 ============================== Iteration 1 Current scale = 1.0787500000000008 Pressure = -1925.828627 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 1 | 3 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4752.36 K Uncertainty = 14032.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4752.3575679841115 14060.380139050001 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 4 0 4 4800 1 3 4 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 4 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1100 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = 38937.759700 New scale = 1.0687500000000005 ============================== Iteration 2 Current scale = 1.0687500000000005 Pressure = -31885.406980 Step reduced to 0.005 New scale = 1.0637500000000006 ============================== Iteration 3 Current scale = 1.0637500000000006 Pressure = 55044.722300 Step reduced to 0.0025 New scale = 1.0662500000000006 ============================== Iteration 4 Current scale = 1.0662500000000006 Pressure = 30600.145000 New scale = 1.0687500000000005 ============================== Iteration 5 Current scale = 1.0687500000000005 Pressure = -8318.557080 Step reduced to 0.00125 New scale = 1.0675000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1200 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 13234.475280 New scale = 1.0775000000000006 ============================== Iteration 2 Current scale = 1.0775000000000006 Pressure = -19726.544680 Step reduced to 0.005 New scale = 1.0725000000000007 ============================== Iteration 3 Current scale = 1.0725000000000007 Pressure = -19523.202290 New scale = 1.0675000000000008 ============================== Iteration 4 Current scale = 1.0675000000000008 Pressure = 41240.417400 Step reduced to 0.0025 New scale = 1.0700000000000007 ============================== Iteration 5 Current scale = 1.0700000000000007 Pressure = -5530.808179 Step reduced to 0.00125 New scale = 1.0687500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1300 ... Using scale from current temperature folder: 1.0687500000000008 ============================== Iteration 1 Current scale = 1.0687500000000008 Pressure = 2225.324820 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 4 Adaptive temp step = 100 5200 Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 1 | 3 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4716.82 K Uncertainty = 115.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4716.5933782580141 116.16894712156061 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 4 0 4 4800 1 3 4 5200 0 4 4 current fit 1 4716.5933782580141 116.16894712156061 possibilities: current fit 0 4716.5933782580141 116.16894712156061 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --------- 1000/1 -10.651578 0.128469 1001.703935 12.390739 -964.559644 -0.00000001 down 2.730e-09 Pmm2 (25) 1500/1 -10.582000 0.192410 1500.266920 12.559110 -1727.198898 0.00000028 up 1.240e-08 Pmm2 (25) 2000/1 -10.509528 0.255737 1994.044335 12.706488 438.071325 0.00000131 up 1.390e-08 Pmm2 (25) 2800/1 -10.391355 0.359091 2799.923005 12.945076 6953.059115 -0.00000183 down 9.550e-09 P1 (1) 3600/1 -10.198145 0.461481 3598.285035 13.455367 5494.739879 -0.00000487 down 1.190e-07 P1 (1) 4400/1 -10.019760 0.568265 4430.903420 14.061050 -13698.207799 -0.00001469 down 8.560e-08 P1 (1) 4400/2 -9.957853 0.575261 4485.451495 14.205703 -6200.925488 -0.00000666 down 3.540e-07 P1 (1) 4400/3 -10.007667 0.573683 4473.148330 13.986754 2915.600041 -0.00000481 down 1.080e-07 P1 (1) 4400/4 -9.999339 0.566822 4419.655125 14.136636 -12450.210605 -0.00000549 down 2.540e-07 P1 (1) 4800/1 -9.235565 0.605698 4722.777820 16.489147 25785.841746 0.00001675 up 1.140e-04 P1 (1) 4800/2 -9.753547 0.602551 4698.239610 14.763356 -3506.990446 0.00000338 up 7.980e-08 P1 (1) 4800/3 -9.200089 0.616794 4809.299685 16.665118 25369.781730 0.00001545 up 1.110e-04 P1 (1) 4800/4 -9.219432 0.610741 4762.104790 16.752452 27843.656950 0.00001143 up 1.080e-04 P1 (1) 500/1 -10.718241 0.063931 498.488055 12.228378 1513.023838 0.00000012 up 1.730e-09 Pmm2 (25) 5200/1 -9.125302 0.659136 5139.450475 16.851544 26000.903235 0.00002437 up 8.660e-05 P1 (1) 5200/2 -9.126848 0.665210 5186.807950 17.076760 20059.940925 0.00001963 up 1.470e-04 P1 (1) 5200/3 -9.157018 0.677525 5282.832670 16.956308 15218.942047 0.00001982 up 1.060e-04 P1 (1) 5200/4 -9.104675 0.659464 5142.010925 17.011754 21258.320193 0.00002081 up 1.300e-04 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 1 | 3 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4716.49 K Uncertainty = 116.34 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/cost_table.out Collected 85 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 85 Total wall time = 15:35:41 Total seconds = 56141 Total GPU hours = 15.59 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4716.492878035507 STD_LMP = 116.3443434118596 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.94803937 PBE_energy_eV_per_atom = -11.40408984 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.17665417 PBE_energy_eV_per_atom = -10.69126851 DH_LMP_raw_PBE = 0.77138521 eV/atom DH_LMP_PBE = 0.71536640 eV/atom DH_PBE = 0.65680252 eV/atom Cp_solid_PBE = 2.10405994e-04 eV/atom/K Cp_liquid_PBE = 1.39711589e-04 eV/atom/K Cp_avg_PBE = 1.75058791e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.71282134 eV/atom MT_PBE = 4330.37453661 K