======================================================================================================= 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: -9.3332820600000002 0.0000000000000000 6.6904126200000000 4.6666425599999997 -8.0828580300000006 6.6904126200000000 4.6666395000000005 8.0828580300000006 6.6904126200000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.484 11.484 11.484 89.476 89.476 89.476 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.1428963828686284E-002 3.5714481914343142E-002 3.5714481914343142E-002 -1.3520751475043558E-008 -6.1859300695504438E-002 6.1859314216255915E-002 4.9822537452605328E-002 4.9822537452605328E-002 4.9822537452605328E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps ['Nb', 'B'] elements: ['Nb', 'B'] counts: [54, 108] 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 = -8030.631020 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 27930.268500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9730.188100 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -8030.632070 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 835.976601 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 = 31676.995400 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -41395.794600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -7715.610790 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 31677.028000 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 12002.003600 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 = 29138.126400 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -40766.181500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -6773.124940 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 29137.474900 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 10646.059970 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 = 24156.747900 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -43028.849500 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -12299.855110 New scale = 1.0087500000000003 ============================== Iteration 4 Current scale = 1.0087500000000003 Pressure = 23850.074200 Step reduced to 0.0025 New scale = 1.0112500000000002 ============================== Iteration 5 Current scale = 1.0112500000000002 Pressure = 6642.272720 New scale = 1.0137500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 6632.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.0727903948864 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 88969.726500 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 20389.036140 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = -51515.405000 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = -23221.343330 New scale = 1.0237500000000004 ============================== Iteration 5 Current scale = 1.0237500000000004 Pressure = 9935.047597 Step reduced to 0.0025 New scale = 1.0262500000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 9740.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9749.5764537993145 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 79133.426400 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 52759.478900 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -10245.083400 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = 11263.684850 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 5 Current scale = 1.0437500000000004 Pressure = 5829.431694 New scale = 1.0462500000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 14286.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14246.393907568085 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 30308.558300 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -19268.883290 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = 15203.522500 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = 12060.024570 New scale = 1.0362500000000003 ============================== Iteration 5 Current scale = 1.0362500000000003 Pressure = -31171.219500 Step reduced to 0.00125 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 13777.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13776.581537323364 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 888.963940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -8762.238550 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 22293.336380 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -2717.067290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 2638.824191 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -24292.796320 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -12324.664959 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = 2635.462933 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 37257.413800 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = 522.500760 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps ['Nb', 'B'] elements: ['Nb', 'B'] counts: [54, 108] 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 /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 1 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.84 K Uncertainty = 11381.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.8428093673001 11376.156737515326 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 1 1 2 === 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 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = -17209.255370 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = -1990.665160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = 5483.849930 New scale = 1.0512500000000007 ============================== Iteration 2 Current scale = 1.0512500000000007 Pressure = 443.743850 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: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 13012.452944 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = -20914.062160 Step reduced to 0.005 New scale = 1.0562500000000008 ============================== Iteration 3 Current scale = 1.0562500000000008 Pressure = 5193.824930 Step reduced to 0.0025 New scale = 1.0587500000000007 ============================== Iteration 4 Current scale = 1.0587500000000007 Pressure = -18903.989870 Step reduced to 0.00125 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = -13945.887000 New scale = 1.0562500000000008 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 11940.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11928.250910456796 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: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = -23704.250380 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 2 Current scale = 1.051250000000001 Pressure = 29272.304600 Step reduced to 0.0025 New scale = 1.0537500000000009 ============================== Iteration 3 Current scale = 1.0537500000000009 Pressure = -1227.691560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0537500000000009 ============================== Iteration 1 Current scale = 1.0537500000000009 Pressure = 1108.465662 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0537500000000009 ============================== Iteration 1 Current scale = 1.0537500000000009 Pressure = 4054.141140 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 3607.51 K Uncertainty = 136.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3607.7182332970046 136.51196433689339 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 3607.7182332970046 136.51196433689339 possibilities: current fit 0 3607.7182332970046 136.51196433689339 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 -8.383755 0.128903 1000.328102 9.653018 -3023.462538 0.00000055 up 1.580e-09 Cm (8) 1500/1 -8.316537 0.196370 1523.885080 9.800062 -4621.808670 -0.00000011 down 1.510e-08 P6/mmm (191) 2000/1 -8.244781 0.261297 2027.742805 9.941337 -4779.195519 0.00000024 up 9.490e-09 P1 (1) 2800/1 -8.076176 0.360105 2794.517475 10.216405 7096.212020 -0.00000123 down 6.150e-08 P1 (1) 3200/1 -7.998835 0.416320 3230.766885 10.372872 8428.607596 -0.00000546 down 3.090e-08 P1 (1) 3200/2 -8.013385 0.417334 3238.628650 10.371286 3003.806992 -0.00000891 down 7.290e-08 P1 (1) 3200/3 -7.981581 0.413601 3209.661675 10.471482 -6330.898442 -0.00000695 down 2.950e-08 P1 (1) 3200/4 -7.984316 0.406721 3156.271625 10.417344 3639.477470 -0.00000302 down 6.040e-08 P1 (1) 3600/1 -7.543689 0.456351 3541.413100 11.283330 20594.459684 0.00003088 up 3.200e-05 P1 (1) 3600/2 -7.889730 0.465646 3613.546050 10.749007 -25552.709650 -0.00000908 down 3.150e-08 P1 (1) 3600/3 -7.958252 0.474136 3679.434770 10.497108 2256.180739 -0.00001364 down 1.220e-07 P1 (1) 3600/4 -7.412217 0.448014 3476.718255 11.546400 29896.356310 0.00003315 up 4.270e-05 P1 (1) 4000/1 -7.232405 0.510022 3957.914375 12.306964 6295.833607 0.00001660 up 8.230e-05 P1 (1) 4000/2 -7.233848 0.511369 3968.373260 12.325337 2983.808927 0.00001888 up 1.390e-04 P1 (1) 4000/3 -7.231944 0.507999 3942.216440 12.283035 9710.079810 0.00002389 up 8.920e-05 P1 (1) 4000/4 -7.231470 0.508895 3949.174330 12.256099 6500.782351 0.00002791 up 9.390e-05 P1 (1) 500/1 -8.452170 0.065055 504.844220 9.501433 32.793325 0.00000001 up 3.280e-09 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 3607.64 K Uncertainty = 135.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 74 Total wall time = 49:30:55 Total seconds = 178255 Total GPU hours = 49.52 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3607.640769025869 STD_LMP = 135.59991372940368 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.97450977 PBE_energy_eV_per_atom = -8.08674547 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.30000597 PBE_energy_eV_per_atom = -7.44628635 DH_LMP_raw_PBE = 0.67450381 eV/atom DH_LMP_PBE = 0.53555063 eV/atom DH_PBE = 0.50150594 eV/atom Cp_solid_PBE = 1.73691472e-04 eV/atom/K Cp_liquid_PBE = 5.16352623e-04 eV/atom/K Cp_avg_PBE = 2.60537208e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.64045911 eV/atom MT_PBE = 3378.30480824 K