======================================================================================================= 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: -11.407832180000000 -1.6449827100000001 2.8055663500000003 0.99200171999999931 -9.8698962600000009 -5.6113776600000005 3.9679130799999989 -6.5799308400000003 8.4171277300000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.862 11.397 11.397 80.406 94.593 94.592 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002 -2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002 2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002 In SUPER-cell, number of atoms: 60 30 30 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -9015.317440 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20338.167800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5488.056208 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9015.317440 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1893.708883 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 26079.611700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31462.582800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -2957.840434 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 22563.033100 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -28713.585500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5471.335130 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 22563.033100 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 8092.035970 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 80338.021700 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 34345.717260 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = -8492.262640 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = 12356.849278 Step reduced to 0.0025 New scale = 1.02625 ============================== Iteration 5 Current scale = 1.02625 Pressure = -854.321000 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 = 6621.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6607.0907929526957 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 75280.939900 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 49932.765400 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = 14767.709600 New scale = 1.0562500000000001 ============================== Iteration 4 Current scale = 1.0562500000000001 Pressure = -6816.022488 Step reduced to 0.005 New scale = 1.0512500000000002 ============================== Iteration 5 Current scale = 1.0512500000000002 Pressure = 3959.406534 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9759.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.9053543162972 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: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = 33267.233300 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = 14159.148070 New scale = 1.0712500000000003 ============================== Iteration 3 Current scale = 1.0712500000000003 Pressure = -14715.498540 Step reduced to 0.005 New scale = 1.0662500000000004 ============================== Iteration 4 Current scale = 1.0662500000000004 Pressure = 1422.755220 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 = 14259.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14296.838633753825 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -20626.986930 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -10910.708233 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = 3542.349590 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13783.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13735.414600235439 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 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 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 1001.021822 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 8816.357190 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = -19337.286577 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -11672.706520 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = -3941.348970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = 4346.439623 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -8606.673470 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = 15151.525590 Step reduced to 0.0025 New scale = 1.0637500000000004 ============================== Iteration 3 Current scale = 1.0637500000000004 Pressure = 2953.717330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 2342.613698 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 8369.043850 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 11 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 3200 | 4 | 0 | 4 3600 | 2 | 1 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3614.36 K Uncertainty = 9393.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3614.3552555808433 9394.7055541552181 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 2 1 3 === 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: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -915.255700 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 15212.117300 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = -10182.870998 Step reduced to 0.005 New scale = 1.0687500000000005 ============================== Iteration 3 Current scale = 1.0687500000000005 Pressure = 5177.473550 Step reduced to 0.0025 New scale = 1.0712500000000005 ============================== Iteration 4 Current scale = 1.0712500000000005 Pressure = 176.549363 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.50 K Uncertainty = 11945.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11938.852613456882 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 2 2 4 4000 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -7669.335250 Step reduced to 0.005 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = 6974.020730 Step reduced to 0.0025 New scale = 1.0687500000000005 ============================== Iteration 3 Current scale = 1.0687500000000005 Pressure = -1412.320580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = 2814.674290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = 7848.053360 New scale = 1.0787500000000005 ============================== Iteration 2 Current scale = 1.0787500000000005 Pressure = -5353.768951 Step reduced to 0.005 New scale = 1.0737500000000006 ============================== Iteration 3 Current scale = 1.0737500000000006 Pressure = -2374.188742 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.49 K Uncertainty = 136.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3608.2959597962695 136.07182286226245 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 2 2 4 4000 0 4 4 current fit 1 3608.2959597962695 136.07182286226245 possibilities: current fit 0 3608.2959597962695 136.07182286226245 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 -9.834215 0.127597 991.260145 12.988636 -1068.357841 0.00000035 up 4.680e-09 1500/1 -9.763880 0.190733 1481.745930 13.183127 -419.950878 0.00000065 up 5.380e-09 2000/1 -9.628901 0.258055 2004.754140 13.409148 17160.213255 -0.00000682 down 2.620e-07 2800/1 -9.527585 0.364852 2834.430255 13.633001 30250.417850 -0.00002786 down 5.180e-07 3200/1 -9.377656 0.421637 3275.574300 14.428668 -18041.589310 -0.00003393 down 8.970e-08 3200/2 -9.403176 0.421494 3274.459460 14.213947 -710.586147 -0.00003053 down 1.550e-07 3200/3 -9.365317 0.411260 3194.956340 14.503534 -21719.695450 -0.00003866 down 3.700e-07 3200/4 -9.346858 0.416666 3236.954540 14.579595 -25413.923500 -0.00003499 down 3.330e-07 3600/1 -8.907582 0.464382 3607.644820 15.983422 177.373445 0.00000567 up 4.900e-05 3600/2 -9.126242 0.467214 3629.652105 15.380537 -24271.454665 -0.00001900 down 5.230e-07 3600/3 -9.064960 0.462929 3596.359620 15.699915 -27592.284260 -0.00001496 down 2.320e-06 3600/4 -8.957493 0.464673 3609.906790 15.941087 -10271.230835 0.00000103 up 8.500e-06 4000/1 -8.652099 0.513214 3987.009940 16.787437 18027.307791 0.00002692 up 1.290e-04 4000/2 -8.672532 0.506399 3934.067310 16.705315 16369.250720 0.00002991 up 7.810e-05 4000/3 -8.660602 0.507775 3944.757615 16.750483 17138.197385 0.00003029 up 1.020e-04 4000/4 -8.641904 0.507065 3939.237760 16.703838 21311.363580 0.00003545 up 9.250e-05 500/1 -9.900396 0.064457 500.744116 12.780761 1443.653794 -0.00000006 down 1.970e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.00 K Uncertainty = 135.32 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 69 Total wall time = 48:16:07 Total seconds = 173767 Total GPU hours = 48.27 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3608.0017554360147 STD_LMP = 135.3213040076822 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.30531229 PBE_energy_eV_per_atom = -9.36302885 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.72924319 PBE_energy_eV_per_atom = -8.79612713 DH_LMP_raw_PBE = 0.57606910 eV/atom DH_LMP_PBE = 0.39354109 eV/atom DH_PBE = 0.38437371 eV/atom Cp_solid_PBE = 2.28160012e-04 eV/atom/K Cp_liquid_PBE = 6.94613802e-04 eV/atom/K Cp_avg_PBE = 3.42240018e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.56690172 eV/atom MT_PBE = 3523.95486917 K