======================================================================================================= 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/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/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 = -5719.163737 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 15517.885830 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4825.521180 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 23775.607500 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -19342.401200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 1575.514839 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 43659.729100 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = 2401.688905 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 30646.284800 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -9909.243660 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 10875.711801 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -83.953840 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/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 = 6624.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.1401219611080 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 36473.848260 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 1058.934880 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 9728.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9716.5795688729777 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 27503.635400 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -1499.408607 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14276.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14287.779873105068 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -22027.751370 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -6777.451593 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 5527.094421 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = 684.427643 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 14402.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14360.974836758302 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6405.242638 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -24883.174000 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -9508.859983 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 3696.051030 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 = 2982.185800 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 = 8255.104010 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -23801.183300 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -6318.584950 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 5300.959410 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -4980.641715 Converged! 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 6985.796960 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -20648.295860 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -8318.624920 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 5541.259090 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -1776.623957 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 = -3298.448980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -749.445780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 2703.66 K Uncertainty = 442.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2704.1295017181315 441.42146326278328 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 17365.402910 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -18632.582620 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -514.776018 Converged! 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/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 2744.38 K Uncertainty = 246.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2745.8895172935277 245.48386687888583 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 804.334400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2583.333920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3354.932107 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/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 2798.85 K Uncertainty = 114.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2799.1284010942049 113.66300143320686 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 2799.1284010942049 113.66300143320686 possibilities: current fit 0 2799.1284010942049 113.66300143320686 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 -9.972228 0.128742 1002.957142 18.811173 -1604.390478 -0.00000021 down 1.740e-07 1500/1 -9.900995 0.191582 1492.508560 19.113802 -5561.418904 0.00000165 up 1.860e-07 2000/1 -9.836409 0.258849 2016.545565 19.192660 9115.706381 -0.00000314 down 1.710e-07 2400/1 -9.766911 0.312638 2435.590285 19.371191 14414.715160 -0.00000884 down 4.310e-08 2400/2 -9.769395 0.307426 2394.985825 19.354923 15570.677010 -0.00000647 down 8.740e-08 2400/3 -9.769295 0.308994 2407.198230 19.344742 16592.264700 -0.00000878 down 1.540e-07 2400/4 -9.767625 0.306788 2390.015015 19.306972 20151.864350 -0.00001092 down 2.830e-07 2800/1 -9.629097 0.359241 2798.646765 20.166235 -10806.948578 -0.00002878 down 6.440e-07 2800/2 -9.669165 0.351940 2741.770095 19.719351 13503.771805 -0.00001023 down 3.290e-07 2800/3 -9.350487 0.356546 2777.652135 21.106613 -8667.017471 0.00000925 up 6.070e-05 2800/4 -9.354215 0.358306 2791.360200 21.074766 -8023.462489 0.00000582 up 4.010e-05 3200/1 -9.274343 0.404436 3150.733375 21.522181 -11330.822040 0.00001183 up 9.790e-05 3200/2 -9.287905 0.408718 3184.094605 21.469409 -12201.623635 0.00000540 up 9.990e-05 3200/3 -9.276010 0.410526 3198.177020 21.480543 -9189.728535 0.00001060 up 8.440e-05 3200/4 -9.280578 0.407050 3171.097220 21.536447 -14077.491165 0.00000544 up 8.580e-05 3600/1 -9.205090 0.454554 3541.170930 21.860679 -10790.714384 0.00000599 up 1.320e-04 500/1 -10.038933 0.064770 504.586177 18.535421 158.140499 -0.00000040 down 2.310e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/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 = 2799.06 K Uncertainty = 113.72 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4f59f77a-570b-4b9f-aa80-bf9f001f90f0/Nb/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 60 Total wall time = 6:15:28 Total seconds = 22528 Total GPU hours = 6.26 ====================================