======================================================================================================= 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: -9.6125497200000005 1.3200000000000001E-006 6.5863615099999997 4.8062729800000001 -8.3244355199999998 6.5863615099999997 4.8062767400000004 8.3244341999999989 6.5863615099999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.653 11.652 11.652 91.188 91.190 91.190 In UNIT-cell, number of atoms: 3 6 total: 9 Inverse Matrix is: -6.9353780847507124E-002 3.4676882175717003E-002 3.4676898671790128E-002 1.5662938107852152E-008 -6.0064145326561971E-002 6.0064129663623872E-002 5.0609632165989842E-002 5.0609632165989835E-002 5.0609632165989835E-002 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps ['Nb', 'Si'] elements: ['Nb', 'Si'] counts: [36, 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 = -2805.242925 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 = 19473.562600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -25666.852800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3734.941721 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 28003.422800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -14771.774990 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 6639.786430 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -4087.156564 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 31362.413400 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -12002.008398 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 10140.159270 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -934.288917 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/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 = 6639.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6604.0196373128611 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 = 31635.591300 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 5962.764093 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -21866.205900 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -12790.923141 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 9752.235240 Step reduced to 0.0025 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/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 = 9742.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.5046181868074 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 39217.256300 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 1812.980645 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/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 = 14315.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14234.283111012726 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 16405.810880 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -7449.415330 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 2406.114990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/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 = 14419.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14394.693293229413 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1293.746940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -720.816976 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -2159.353636 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 4712.536105 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 16034.836170 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -6508.026180 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -4046.065800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -2734.392920 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2874.25 K Uncertainty = 307.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.9886925850797 309.48810481911181 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 13601.407960 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -22865.120300 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 1090.708216 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 /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.46 K Uncertainty = 185.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.5558546196971 184.35973659565323 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 1948.688700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -1463.776220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 5249.491277 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -30596.846700 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -13334.002050 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 6079.189980 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = -9770.862400 Step reduced to 0.00125 New scale = 1.0262500000000006 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 /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/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 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.99 K Uncertainty = 114.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.2530488566013 115.60573809988779 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.2530488566013 115.60573809988779 possibilities: current fit 0 2879.2530488566013 115.60573809988779 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 -7.397815 0.126622 984.149680 15.221756 -1625.481499 0.00000027 up 7.030e-10 P1 (1) 1500/1 -7.328563 0.195174 1516.952300 15.442662 -652.066344 -0.00000036 down 1.040e-08 P1 (1) 2000/1 -7.250491 0.255936 1989.218320 15.601431 9624.757990 -0.00000273 down 5.720e-08 P1 (1) 2400/1 -7.179379 0.310434 2412.795420 15.875506 7465.122925 -0.00000323 down 2.830e-08 P1 (1) 2400/2 -7.172269 0.304132 2363.813460 15.868184 10303.297760 -0.00000236 down 3.290e-08 2400/3 -7.175400 0.307001 2386.111780 15.883755 7626.805525 -0.00000142 down 8.590e-08 P1 (1) 2400/4 -7.176322 0.309190 2403.123360 15.876785 9330.153350 -0.00000165 down 3.140e-08 P1 (1) 2800/1 -7.055088 0.365253 2838.865970 16.379815 2453.110453 -0.00000135 down 1.390e-07 P1 (1) 2800/2 -6.884765 0.356254 2768.916375 17.004507 5328.764875 0.00001715 up 7.000e-06 P1 (1) 2800/3 -7.086278 0.364733 2834.822995 16.245808 4621.971432 -0.00000465 down 8.240e-08 P1 (1) 2800/4 -7.064685 0.354760 2757.309115 16.242034 11760.049540 0.00000030 up 4.930e-08 P1 (1) 3200/1 -6.536003 0.410170 3187.969375 19.177201 -3324.396766 0.00002007 up 1.270e-04 P1 (1) 3200/2 -6.533334 0.407952 3170.735265 19.139630 -3509.307751 0.00002194 up 1.240e-04 P1 (1) 3200/3 -6.559598 0.409208 3180.498015 18.760676 5757.572290 0.00002433 up 1.210e-04 P1 (1) 3200/4 -6.561726 0.401690 3122.066415 18.709921 7454.442051 0.00002500 up 6.470e-05 P1 (1) 3600/1 -6.450979 0.455119 3537.327460 19.606186 1496.465753 0.00002507 up 1.670e-04 P1 (1) 500/1 -7.469311 0.063791 495.807647 14.969378 1270.466305 0.00000017 up 7.540e-09 P6_222 (180) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/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 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.39 K Uncertainty = 115.18 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 57 Total wall time = 18:11:07 Total seconds = 65467 Total GPU hours = 18.19 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2879.392762251862 STD_LMP = 115.17505688051781 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.12413122 PBE_energy_eV_per_atom = -7.18806803 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.59412824 PBE_energy_eV_per_atom = -6.69813536 DH_LMP_raw_PBE = 0.53000298 eV/atom DH_LMP_PBE = 0.38748175 eV/atom DH_PBE = 0.34741143 eV/atom Cp_solid_PBE = 1.73202885e-04 eV/atom/K Cp_liquid_PBE = 5.29977431e-04 eV/atom/K Cp_avg_PBE = 2.59804327e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.48993266 eV/atom MT_PBE = 2581.62861371 K