======================================================================================================= 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: 5.6758074699999996 8.0268046500000008 6.5538585600000001 2.8379037499999997 -8.0268046500000008 8.1923232000000006 10.405647049999999 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302555E-002 7.2076248275233804E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -3959.717540 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 = 14623.257700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -43237.244000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -15130.544100 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 14623.219300 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -819.012674 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 = 36987.789800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -12066.289300 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 6785.186230 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = -9894.178955 Step reduced to 0.00125 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 2417.688990 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0087500000000003 ============================== Iteration 1 Current scale = 1.0087500000000003 Pressure = 79922.196300 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 36758.314600 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -13895.514010 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 6037.241250 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -3239.782729 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/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 = 6622.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6636.0543740826324 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 = 52373.603000 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 21275.985690 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -15568.230960 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = 1107.629860 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/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 = 9755.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9735.1892460476556 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 30939.099800 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -2908.414858 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/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 = 12768.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12741.757948351769 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: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 36455.306400 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = 1555.276400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/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 = 17718.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17747.707101946657 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: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = -11904.229350 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = 7297.641185 Step reduced to 0.0025 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = 190.362130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/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 = 17702.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17758.945320875580 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: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 1130.429399 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 1244.007820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 490.025720 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: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -10608.703970 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = 16250.166610 Step reduced to 0.0025 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = -4489.531090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 6640.978600 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = -23472.014640 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -6162.046510 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 10370.973650 Step reduced to 0.0025 New scale = 1.0587500000000007 ============================== Iteration 5 Current scale = 1.0587500000000007 Pressure = 3221.313730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 7271.851530 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = -26683.355960 Step reduced to 0.005 New scale = 1.0637500000000009 ============================== Iteration 3 Current scale = 1.0637500000000009 Pressure = -10012.505760 New scale = 1.058750000000001 ============================== Iteration 4 Current scale = 1.058750000000001 Pressure = 1769.504980 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3657.38 K Uncertainty = 297.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3656.3208707172453 297.30108508109794 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 22853.369100 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -16103.724170 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = 3028.384969 Converged! 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 /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3669.05 K Uncertainty = 181.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3668.9766760799807 181.13600950404455 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 3 1 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: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 4366.293010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 9470.789830 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -20827.569542 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = -14407.418354 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = -906.780819 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 5231.958850 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = -26421.977300 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 3 Current scale = 1.051250000000001 Pressure = -12898.639184 New scale = 1.046250000000001 ============================== Iteration 4 Current scale = 1.046250000000001 Pressure = 8276.128173 Step reduced to 0.0025 New scale = 1.048750000000001 ============================== Iteration 5 Current scale = 1.048750000000001 Pressure = 1415.072850 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 /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.72 K Uncertainty = 113.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.9727131534187 112.67056967497004 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 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.9727131534187 112.67056967497004 possibilities: current fit 0 3679.9727131534187 112.67056967497004 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 -10.402124 0.130238 1011.397066 12.856617 -116.439090 -0.00000043 down 6.620e-09 P-1 (2) 1500/1 -10.298828 0.191345 1485.934640 13.085474 -1097.588506 0.00000057 up 8.390e-08 P1 (1) 2000/1 -10.205852 0.258507 2007.503530 13.230427 8103.838688 -0.00001319 down 6.250e-08 P1 (1) 2800/1 -10.056460 0.363780 2825.024730 13.688765 -8669.694039 -0.00004327 down 2.170e-07 P1 (1) 3200/1 -9.969382 0.425209 3302.066685 14.061843 -26250.284250 -0.00005314 down 1.570e-07 P1 (1) 3200/2 -10.021425 0.415696 3228.193305 13.713463 2355.964679 -0.00004426 down 1.600e-08 P1 (1) 3200/3 -9.993368 0.412676 3204.738230 13.752753 6545.905525 -0.00004015 down 5.560e-08 P1 (1) 3200/4 -9.918103 0.418347 3248.780975 14.088860 -16504.291165 -0.00004433 down 1.480e-07 P1 (1) 3600/1 -9.700523 0.470305 3652.274270 14.752848 -28014.434350 -0.00003154 down 1.160e-06 P1 (1) 3600/2 -9.822659 0.467860 3633.282040 14.323809 -14937.292719 -0.00003668 down 7.770e-08 P1 (1) 3600/3 -9.847398 0.466628 3623.720300 14.465673 -38303.530300 -0.00005339 down 3.950e-07 P1 (1) 3600/4 -9.592712 0.466453 3622.361815 14.807797 -10367.039968 -0.00001175 down 8.730e-06 P1 (1) 4000/1 -9.285012 0.500896 3889.831785 15.389225 6492.369089 0.00001655 up 2.360e-05 P1 (1) 4000/2 -9.425417 0.515074 3999.935860 15.166335 -770.960686 -0.00000068 down 1.620e-05 P1 (1) 4000/3 -9.514633 0.514871 3998.359610 14.947078 3423.537180 -0.00000407 down 1.410e-05 P1 (1) 4000/4 -9.342339 0.515055 3999.793245 15.263322 10245.305990 0.00001604 up 2.600e-05 P1 (1) 4400/1 -9.012198 0.561061 4357.062935 15.953772 26123.254150 0.00004711 up 8.810e-05 P1 (1) 500/1 -10.465798 0.063746 495.034939 12.699864 1917.359421 0.00000003 up 5.250e-10 P-1 (2) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.74 K Uncertainty = 113.67 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d67e6913-8436-4579-8eed-87449c2de6eb/HfC/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 73 Total wall time = 3:21:21 Total seconds = 12081 Total GPU hours = 3.36 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.7445661613006 STD_LMP = 113.66655568573631 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.93316889 PBE_energy_eV_per_atom = -11.35304353 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.42861795 PBE_energy_eV_per_atom = -10.88872889 DH_LMP_raw_PBE = 0.50455093 eV/atom DH_LMP_PBE = 0.34458266 eV/atom DH_PBE = 0.30434637 eV/atom Cp_solid_PBE = 1.94405885e-04 eV/atom/K Cp_liquid_PBE = 8.08125473e-04 eV/atom/K Cp_avg_PBE = 2.91608828e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.46431465 eV/atom MT_PBE = 3250.06753801 K