======================================================================================================= 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: 1.5180924372149001E-003 2.2734720154859101E-002 -9.4339922537000582 -2.0622030650893599E-002 9.4377953115426632 -2.2813173902661500E-002 9.4261808876875524 -2.0613193269933799E-002 -1.4961731548014999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.434 9.438 9.426 90.251 89.982 89.724 In UNIT-cell, number of atoms: 26 32 total: 58 Inverse Matrix is: -1.7385321495310070E-005 2.3174988487551117E-004 0.10608801352963185 -2.5626338987985638E-004 0.10595807307046087 2.3184996003391151E-004 -0.10600028339823712 2.5538275762391729E-004 1.7630124183379507E-005 In SUPER-cell, number of atoms: 26 32 total: 58 POSCAR_STRCT atoms = 58 Accepted radius = 11 with 58 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [26, 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 = -1604.162764 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 = 15578.746476 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -30089.751020 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8097.109450 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 15578.747689 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 3595.898792 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 = 23219.465412 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -23592.381900 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -120.023792 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 = 22070.961670 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -19872.536900 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 719.887292 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 6627.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.9719973416386 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 20331.766800 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -17513.948260 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 381.912650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 9730.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.3478356658907 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 35253.835200 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -4340.250520 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 12780.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.832348867449 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 27620.559100 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -3543.317706 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 17745.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17756.727409507206 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -16163.011160 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 966.040160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16695.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16650.180309838452 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -1311.059930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 2969.830331 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 103.979510 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -2176.021093 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 5893.839620 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -14298.769789 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -399.142860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -838.562880 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 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 | 4 | 0 | 4 4400 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4364.93 K Uncertainty = 12345.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4364.9265800319072 12370.717456563356 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 4 0 4 4400 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 1 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 1 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 26540.929500 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 5490.415377 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = -7103.314760 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = 351.675910 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4386.27 K Uncertainty = 13351.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4386.2659630651560 13293.330759883305 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 4 0 4 4400 1 3 4 5000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1100 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -25436.538460 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -10358.160590 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = 3178.426093 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 7724.264270 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -15524.777355 Step reduced to 0.005 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = -13583.904460 New scale = 1.0475000000000012 ============================== Iteration 4 Current scale = 1.0475000000000012 Pressure = 8608.281540 Step reduced to 0.0025 New scale = 1.0500000000000012 ============================== Iteration 5 Current scale = 1.0500000000000012 Pressure = -1840.359547 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.0500000000000012 ============================== Iteration 1 Current scale = 1.0500000000000012 Pressure = 18831.346100 New scale = 1.0600000000000012 ============================== Iteration 2 Current scale = 1.0600000000000012 Pressure = -2405.421420 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.26 K Uncertainty = 122.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4326.8214859300861 121.27561658356827 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 4 0 4 4400 1 3 4 5000 0 4 4 current fit 1 4326.8214859300861 121.27561658356827 possibilities: current fit 0 4326.8214859300861 121.27561658356827 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 -9.477481 0.122561 956.415547 14.846523 2284.530331 0.00000045 up 5.800e-09 P1 (1) 1500/1 -9.412470 0.193079 1506.710880 15.038158 -441.040164 -0.00000072 down 5.910e-09 P1 (1) 2000/1 -9.341174 0.257856 2012.204380 15.198668 2003.271800 -0.00000020 down 4.560e-08 P1 (1) 2800/1 -9.205705 0.356445 2781.555945 15.606762 -2441.681613 0.00000197 up 1.760e-08 P1 (1) 3600/1 -9.059606 0.454456 3546.396905 16.002363 2255.766484 -0.00000186 down 8.890e-08 4000/1 -8.948274 0.503711 3930.762695 16.368956 -6840.221150 -0.00000072 down 1.180e-07 P1 (1) 4000/2 -8.907353 0.516516 4030.688600 16.341182 6179.666679 0.00000891 up 7.040e-09 P1 (1) 4000/3 -8.919815 0.501207 3911.223115 16.419024 -5169.099761 0.00000367 up 1.770e-08 P1 (1) 4000/4 -8.920952 0.516527 4030.774630 16.401910 3184.991209 0.00000165 up 1.020e-07 P1 (1) 4400/1 -8.297059 0.556794 4345.000165 17.372175 28319.961680 0.00007867 up 1.100e-04 P1 (1) 4400/2 -8.640706 0.559403 4365.358755 16.973005 13710.313304 0.00003265 up 8.550e-07 P1 (1) 4400/3 -8.276758 0.558152 4355.600215 17.682751 23937.358997 0.00005601 up 1.210e-04 P1 (1) 4400/4 -8.257975 0.566303 4419.204180 17.942087 12166.582672 0.00003395 up 1.130e-04 P1 (1) 500/1 -9.550122 0.064162 500.691306 14.672171 1117.468375 0.00000010 up 6.560e-09 P1 (1) 5000/1 -8.111556 0.630372 4919.173640 18.673304 13033.966775 0.00002034 up 1.660e-04 P1 (1) 5000/2 -8.132745 0.635168 4956.600200 18.631682 11505.523870 0.00001483 up 1.040e-04 P1 (1) 5000/3 -8.132334 0.637849 4977.521895 18.608872 17819.194250 0.00001067 up 2.080e-04 P1 (1) 5000/4 -8.124385 0.640192 4995.806970 18.774575 7850.293080 0.00001578 up 1.610e-04 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.63 K Uncertainty = 121.46 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 61 Total wall time = 10:02:52 Total seconds = 36172 Total GPU hours = 10.05 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4326.627507885507 STD_LMP = 121.46092588530196 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.86108922 PBE_energy_eV_per_atom = -8.98152766 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.26656908 PBE_energy_eV_per_atom = -8.43953539 DH_LMP_raw_PBE = 0.59452014 eV/atom DH_LMP_PBE = 0.52076053 eV/atom DH_PBE = 0.46823266 eV/atom Cp_solid_PBE = 2.16661176e-04 eV/atom/K Cp_liquid_PBE = 2.44336398e-04 eV/atom/K Cp_avg_PBE = 2.30498787e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.54199227 eV/atom MT_PBE = 3890.21088984 K