======================================================================================================= 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: -8.8452920000000006 6.6339690000000004 2.2113230000000001 0.0000000000000000 2.2113230000000001 -11.056615000000001 -6.6339690000000004 -8.8452920000000006 -2.2113230000000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.276 11.276 11.276 87.796 92.204 94.412 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -7.1943768093086849E-002 -3.4258937187184209E-003 -5.4814299499494734E-002 5.1388405780776317E-002 2.3981256031028946E-002 -6.8517874374368432E-002 1.0277681156155263E-002 -8.5647342967960532E-002 -1.3703574874873684E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps ['Ta', 'N'] elements: ['Ta', 'N'] counts: [66, 66] 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 = -12460.551790 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 25328.165530 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5980.257504 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -12460.690780 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -3245.656300 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 = 32918.824700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -44480.093800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5791.672014 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 33013.747100 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 12507.140647 New scale = 1.00375 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 = 39039.582500 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -31329.831500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = 3868.972930 Converged! 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 = 43879.301500 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -22422.959540 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 9071.467116 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = -8197.565020 Step reduced to 0.00125 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 6265.262547 Step reduced to 0.000625 New scale = 1.0156250000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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 = 6628.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.6310399969097 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: 1.0156250000000002 ============================== Iteration 1 Current scale = 1.0156250000000002 Pressure = 101979.708200 New scale = 1.0256250000000002 ============================== Iteration 2 Current scale = 1.0256250000000002 Pressure = 45002.076480 New scale = 1.0356250000000002 ============================== Iteration 3 Current scale = 1.0356250000000002 Pressure = 30293.647000 New scale = 1.0456250000000002 ============================== Iteration 4 Current scale = 1.0456250000000002 Pressure = -7072.206750 Step reduced to 0.005 New scale = 1.0406250000000004 ============================== Iteration 5 Current scale = 1.0406250000000004 Pressure = -1825.278943 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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 = 9740.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.4070484356580 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: 1.0406250000000004 ============================== Iteration 1 Current scale = 1.0406250000000004 Pressure = 85762.202600 New scale = 1.0506250000000004 ============================== Iteration 2 Current scale = 1.0506250000000004 Pressure = 56207.332900 New scale = 1.0606250000000004 ============================== Iteration 3 Current scale = 1.0606250000000004 Pressure = 19438.300000 New scale = 1.0706250000000004 ============================== Iteration 4 Current scale = 1.0706250000000004 Pressure = 716.412900 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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 = 14270.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14280.989858779267 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: 1.0706250000000004 ============================== Iteration 1 Current scale = 1.0706250000000004 Pressure = -30515.531400 Step reduced to 0.005 New scale = 1.0656250000000005 ============================== Iteration 2 Current scale = 1.0656250000000005 Pressure = -14912.601780 New scale = 1.0606250000000006 ============================== Iteration 3 Current scale = 1.0606250000000006 Pressure = 9829.361000 Step reduced to 0.0025 New scale = 1.0631250000000005 ============================== Iteration 4 Current scale = 1.0631250000000005 Pressure = -15723.005670 Step reduced to 0.00125 New scale = 1.0618750000000006 ============================== Iteration 5 Current scale = 1.0618750000000006 Pressure = 1398.306540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14392.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14378.933071996120 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0406250000000004 ============================== Iteration 1 Current scale = 1.0406250000000004 Pressure = 4052.593900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0406250000000004 ============================== Iteration 1 Current scale = 1.0406250000000004 Pressure = -8105.522745 Step reduced to 0.005 New scale = 1.0356250000000005 ============================== Iteration 2 Current scale = 1.0356250000000005 Pressure = -4033.860340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0356250000000005 ============================== Iteration 1 Current scale = 1.0356250000000005 Pressure = 16393.403520 New scale = 1.0456250000000005 ============================== Iteration 2 Current scale = 1.0456250000000005 Pressure = -21156.236790 Step reduced to 0.005 New scale = 1.0406250000000006 ============================== Iteration 3 Current scale = 1.0406250000000006 Pressure = 15414.923870 Step reduced to 0.0025 New scale = 1.0431250000000005 ============================== Iteration 4 Current scale = 1.0431250000000005 Pressure = -8729.108690 Step reduced to 0.00125 New scale = 1.0418750000000006 ============================== Iteration 5 Current scale = 1.0418750000000006 Pressure = -13018.760080 New scale = 1.0406250000000006 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0618750000000006 ============================== Iteration 1 Current scale = 1.0618750000000006 Pressure = -12137.131020 Step reduced to 0.005 New scale = 1.0568750000000007 ============================== Iteration 2 Current scale = 1.0568750000000007 Pressure = 1608.672840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0568750000000007 ============================== Iteration 1 Current scale = 1.0568750000000007 Pressure = 7223.462620 New scale = 1.0668750000000007 ============================== Iteration 2 Current scale = 1.0668750000000007 Pressure = -11526.674050 Step reduced to 0.005 New scale = 1.0618750000000008 ============================== Iteration 3 Current scale = 1.0618750000000008 Pressure = 4940.101550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0618750000000008 ============================== Iteration 1 Current scale = 1.0618750000000008 Pressure = 15089.915500 New scale = 1.0718750000000008 ============================== Iteration 2 Current scale = 1.0718750000000008 Pressure = -12809.363760 Step reduced to 0.005 New scale = 1.066875000000001 ============================== Iteration 3 Current scale = 1.066875000000001 Pressure = -6445.132620 New scale = 1.061875000000001 ============================== Iteration 4 Current scale = 1.061875000000001 Pressure = -22687.969632 New scale = 1.0568750000000011 ============================== Iteration 5 Current scale = 1.0568750000000011 Pressure = 13731.097200 Step reduced to 0.0025 New scale = 1.059375000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2703.24 K Uncertainty = 441.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2704.7179405100705 435.67940707012752 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0156250000000002 ============================== Iteration 1 Current scale = 1.0156250000000002 Pressure = 36244.335400 New scale = 1.0256250000000002 ============================== Iteration 2 Current scale = 1.0256250000000002 Pressure = -12889.832270 Step reduced to 0.005 New scale = 1.0206250000000003 ============================== Iteration 3 Current scale = 1.0206250000000003 Pressure = 23812.372290 Step reduced to 0.0025 New scale = 1.0231250000000003 ============================== Iteration 4 Current scale = 1.0231250000000003 Pressure = 15199.616980 New scale = 1.0256250000000002 ============================== Iteration 5 Current scale = 1.0256250000000002 Pressure = -18471.408928 Step reduced to 0.00125 New scale = 1.0243750000000003 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 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 2400 | 1 | 0 | 1 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2744.41 K Uncertainty = 248.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2744.9107898790116 247.74054680267770 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0243750000000003 ============================== Iteration 1 Current scale = 1.0243750000000003 Pressure = 2805.511060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0243750000000003 ============================== Iteration 1 Current scale = 1.0243750000000003 Pressure = 9646.643830 New scale = 1.0343750000000003 ============================== Iteration 2 Current scale = 1.0343750000000003 Pressure = -36762.241700 Step reduced to 0.005 New scale = 1.0293750000000004 ============================== Iteration 3 Current scale = 1.0293750000000004 Pressure = -16125.325440 New scale = 1.0243750000000005 ============================== Iteration 4 Current scale = 1.0243750000000005 Pressure = -2314.538230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = -4878.861330 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.22 K Uncertainty = 113.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2798.8583818442748 114.03785409186349 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2798.8583818442748 114.03785409186349 possibilities: current fit 0 2798.8583818442748 114.03785409186349 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 -10.853021 0.128081 994.642031 11.088222 -2627.203303 0.00000003 up 5.420e-09 1500/1 -10.787518 0.194033 1506.813150 11.270171 171.531197 -0.00000005 down 3.110e-08 2000/1 -10.711778 0.255786 1986.373365 11.478414 2477.261866 -0.00000032 down 6.610e-08 2400/1 -10.655146 0.306809 2382.603190 11.640070 10326.655748 -0.00000312 down 2.100e-07 2400/2 -10.650707 0.306674 2381.555345 11.654431 9261.241655 -0.00000259 down 4.240e-08 2400/3 -10.624093 0.307901 2391.080205 11.799703 287.240635 -0.00000134 down 1.490e-07 2400/4 -10.628108 0.306999 2384.076350 11.784758 -446.442860 0.00000058 up 2.420e-07 2800/1 -10.496603 0.357501 2776.265770 12.373378 -2987.988807 0.00000327 up 3.340e-07 2800/2 -10.440708 0.359756 2793.775950 12.958201 8438.274655 0.00000655 up 7.590e-07 2800/3 -10.393279 0.358477 2783.846250 13.119578 33591.485600 0.00002048 up 5.460e-06 2800/4 -10.410274 0.357758 2778.260770 13.094876 21695.072065 0.00001507 up 9.780e-06 3200/1 -10.229068 0.409163 3177.459240 14.519640 -2571.909549 0.00001516 up 4.180e-05 3200/2 -10.249057 0.411896 3198.680455 14.330373 5625.539498 0.00001527 up 3.000e-05 3200/3 -10.226986 0.410100 3184.738595 14.587662 -5082.050181 0.00001546 up 4.840e-05 3200/4 -10.230653 0.414772 3221.014580 14.565726 -5372.458398 0.00001072 up 5.460e-05 3600/1 -10.146075 0.457166 3550.235055 14.768013 5335.929460 0.00001292 up 8.260e-05 500/1 -10.926185 0.064231 498.798242 10.907637 1139.529112 -0.00000046 down 4.810e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.30 K Uncertainty = 113.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 78 Total wall time = 23:09:43 Total seconds = 83383 Total GPU hours = 23.16 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2799.303371733215 STD_LMP = 113.39783520304942 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.57804362 PBE_energy_eV_per_atom = -10.55488043 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.27913668 PBE_energy_eV_per_atom = -10.27783670 DH_LMP_raw_PBE = 0.29890694 eV/atom DH_LMP_PBE = 0.17327726 eV/atom DH_PBE = 0.15141405 eV/atom Cp_solid_PBE = 1.86840237e-04 eV/atom/K Cp_liquid_PBE = 2.84271070e-04 eV/atom/K Cp_avg_PBE = 2.35555653e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.27704373 eV/atom MT_PBE = 2446.10198555 K