======================================================================================================= 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: 5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.276 19.692 11.371 90.339 90.032 90.075 In UNIT-cell, number of atoms: 76 140 8 32 total: 256 Inverse Matrix is: -1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002 3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004 5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005 In SUPER-cell, number of atoms: 76 140 8 32 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 11 with 256 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] 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 = -62290.630300 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -33608.038600 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -3429.230817 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 18660.228370 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = -45094.662000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 3 Current scale = 0.995 Pressure = -14159.205990 New scale = 0.99 ============================== Iteration 4 Current scale = 0.99 Pressure = 18660.218670 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 5 Current scale = 0.9924999999999999 Pressure = 1871.784400 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9924999999999999 ============================== Iteration 1 Current scale = 0.9924999999999999 Pressure = 30659.154000 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -35036.386900 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -3671.977030 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 48894.428857 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -13317.279198 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 19353.285450 Step reduced to 0.0025 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = 3680.024517 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 6639.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.6412663105821 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: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 70337.652300 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 15101.036800 New scale = 1.025 ============================== Iteration 3 Current scale = 1.025 Pressure = -30256.256000 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -9356.916471 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 15475.357800 Step reduced to 0.0025 New scale = 1.0175 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 = 10794.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10827.691836504984 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: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 35235.448310 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -18094.106280 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = 6959.459820 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 4 Current scale = 1.0125 Pressure = -6881.196361 Step reduced to 0.00125 New scale = 1.01125 ============================== Iteration 5 Current scale = 1.01125 Pressure = 108.984830 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10900.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10886.782470074966 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 1104.331260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = -873.769000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = -12586.627000 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 2 Current scale = 0.9999999999999999 Pressure = 26684.740000 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 6771.092000 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = -12602.185000 Step reduced to 0.00125 New scale = 1.00375 ============================== Iteration 5 Current scale = 1.00375 Pressure = -2941.225100 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 999.193807 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 6884.970890 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = -43257.073800 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 3 Current scale = 1.01625 Pressure = -19709.248550 New scale = 1.0112500000000002 ============================== Iteration 4 Current scale = 1.0112500000000002 Pressure = 6730.430701 Step reduced to 0.0025 New scale = 1.0137500000000002 ============================== Iteration 5 Current scale = 1.0137500000000002 Pressure = -6102.908415 Step reduced to 0.00125 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = -2734.619340 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/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 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9550.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9582.7278128504495 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -589.111894 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 787.106129 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -2944.861062 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.55 K Uncertainty = 112.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2318.7603518192291 111.94092120843887 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.7603518192291 111.94092120843887 possibilities: current fit 0 2318.7603518192291 111.94092120843887 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 -10.353518 0.127789 990.557028 14.965283 -1530.430368 0.00000094 up 1.740e-09 1500/1 -10.276884 0.192737 1493.999545 15.189661 -4204.211067 0.00000118 up 3.280e-08 2000/1 -10.198400 0.258644 2004.869515 15.381594 656.508993 -0.00000335 down 7.860e-08 P1 (1) 2000/2 -10.196483 0.257714 1997.664225 15.393425 -1081.359087 0.00000042 up 2.040e-08 2000/3 -10.197235 0.257254 1994.099820 15.374812 1317.611968 -0.00000065 down 8.880e-08 P1 (1) 2000/4 -10.200722 0.256087 1985.056130 15.322785 9263.526725 -0.00000265 down 9.890e-09 P1 (1) 2400/1 -9.983758 0.308000 2387.457760 16.038362 -2336.003698 0.00000428 up 4.170e-06 P1 (1) 2400/2 -10.038445 0.307899 2386.669815 15.821762 4202.930208 -0.00000089 down 6.650e-07 P1 (1) 2400/3 -9.971685 0.308285 2389.665805 16.031893 4137.022946 0.00000405 up 1.040e-05 P1 (1) 2400/4 -9.975399 0.308978 2395.034480 16.040549 711.628248 0.00000862 up 3.200e-06 P1 (1) 2800/1 -9.803185 0.362757 2811.899080 16.725477 -14088.157200 0.00000636 up 3.830e-05 P1 (1) 2800/2 -9.810234 0.359851 2789.376440 16.713151 -15053.261625 0.00000763 up 4.440e-05 P1 (1) 2800/3 -9.801619 0.361136 2799.333550 16.703701 -9098.431925 0.00000842 up 3.030e-05 P1 (1) 2800/4 -9.801143 0.359996 2790.500060 16.732233 -16133.989970 0.00000855 up 2.310e-05 P1 (1) 500/1 -10.424528 0.063553 492.632783 14.781859 -2028.603250 0.00000020 up 2.090e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.93 K Uncertainty = 112.62 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/dd829ca8-a4d0-48e4-a1b5-45217b8c25a5/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 57 Total wall time = 9:50:31 Total seconds = 35431 Total GPU hours = 9.84 ====================================