======================================================================================================= 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: -2.0200000001580065E-006 -9.3836809999999993 5.7463037400000001 8.1265107199999989 4.6918405399999994 5.7463078599999999 -8.1265086999999987 4.6918405199999995 5.7463058000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.003 11.003 11.003 95.216 95.216 95.216 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -7.2648751452197621E-009 6.1527021776762551E-002 -6.1527036568785221E-002 -7.1045337617807860E-002 3.5522636462304490E-002 3.5522662951823616E-002 5.8008283296416295E-002 5.8008282925506791E-002 5.8008282925506693E-002 In SUPER-cell, number of atoms: 72 total: 72 POSCAR_STRCT atoms = 72 Accepted radius = 11 with 72 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps ['Nb'] elements: ['Nb'] counts: [72] 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 = -4062.888350 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 = 12648.690940 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -26348.984300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7875.401559 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 12648.690940 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2078.989055 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 = 35619.831600 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -5244.967207 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 13575.929020 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = 3793.356961 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 31199.949370 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -4886.474910 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/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 = 6621.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6638.2138957395237 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 31354.733270 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -3339.947860 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10779.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10801.980294586434 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 11591.779020 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -21479.251800 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -6382.578610 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 11591.779020 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = 963.431331 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10470.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10403.013471559741 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 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 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 98.208704 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 5081.746440 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -27160.906800 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -13150.245690 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 5081.745510 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -4745.294100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -2200.041676 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1887.790314 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2639.109490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2527.451568 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.70 K Uncertainty = 108.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2599.0092054456413 109.40440710755212 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2599.0092054456413 109.40440710755212 possibilities: current fit 0 2599.0092054456413 109.40440710755212 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 -9.940293 0.127336 992.005313 18.730908 -1154.343384 0.00000005 up 5.620e-09 1500/1 -9.870924 0.195718 1524.731975 18.986256 -1765.117228 -0.00000121 down 2.430e-07 2000/1 -9.783524 0.256828 2000.805875 19.174314 8259.310331 -0.00000132 down 2.250e-07 2400/1 -9.699304 0.306395 2386.953545 19.469764 9355.042370 -0.00000511 down 1.430e-07 2400/2 -9.697472 0.310930 2422.281175 19.545373 3455.885954 -0.00001380 down 4.650e-07 2400/3 -9.710093 0.314655 2451.296120 19.457420 7774.128647 -0.00001583 down 1.440e-07 2400/4 -9.697771 0.303965 2368.018465 19.408789 13748.154275 -0.00000544 down 4.530e-07 2800/1 -9.374491 0.358078 2789.587690 20.833701 -7652.297680 0.00000893 up 7.580e-05 2800/2 -9.365020 0.359142 2797.876655 20.809112 -6183.785005 0.00000779 up 7.750e-05 2800/3 -9.374604 0.363540 2832.132520 20.870366 -11503.631085 0.00000352 up 5.730e-05 2800/4 -9.371778 0.359426 2800.084725 20.888985 -10852.224539 0.00000542 up 6.470e-05 500/1 -10.007737 0.063233 492.609765 18.463625 1418.287631 -0.00000013 down 6.400e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.47 K Uncertainty = 108.60 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 41 Total wall time = 16:29:48 Total seconds = 59388 Total GPU hours = 16.50 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.4676784747253 STD_LMP = 108.59696098978671 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.70795243 PBE_energy_eV_per_atom = -9.91676540 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.38367569 PBE_energy_eV_per_atom = -9.60444040 DH_LMP_raw_PBE = 0.32427674 eV/atom DH_LMP_PBE = 0.26021354 eV/atom DH_PBE = 0.24826181 eV/atom Cp_solid_PBE = 1.60157989e-04 eV/atom/K Cp_liquid_PBE = 1.60157989e-04 eV/atom/K Cp_avg_PBE = 1.60157989e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.31232500 eV/atom MT_PBE = 2479.11881112 K