======================================================================================================= 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/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] solid atom IDs: 1:256 liquid atom IDs: 257:512 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 = -61140.011400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -33636.691200 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -4690.346770 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 = 32986.232800 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = -31482.913000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 3 Current scale = 0.995 Pressure = 45.654990 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 48018.972500 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -11747.098513 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = 16174.184070 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 4 Current scale = 1.0025 Pressure = 2737.647530 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 42147.627900 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -10501.060760 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 14012.828930 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = 589.439390 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/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 = 6618.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.4557655956623 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 46639.855200 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -1369.776860 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/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 = 10812.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10800.853833906875 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 20455.268500 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -25300.608420 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -3482.653090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/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 = 10880.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10858.856340779826 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1216.128145 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1601.923726 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -5654.715080 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 2 Current scale = 1.0050000000000001 Pressure = 22479.181713 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 9512.415250 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = -5089.049438 Step reduced to 0.00125 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = -2612.905820 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -5181.547890 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 2 Current scale = 1.0100000000000002 Pressure = 18216.976590 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 5608.832740 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -4882.665908 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2308.794930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -1128.049865 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.84 K Uncertainty = 107.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.0768148141046 107.70419552951846 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.0768148141046 107.70419552951846 possibilities: current fit 0 2197.0768148141046 107.70419552951846 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 -10.132061 0.128764 998.114533 15.380702 -5396.807999 0.00000035 up 1.400e-08 P1 (1) 1500/1 -10.068539 0.191751 1486.352350 15.520221 2525.081585 -0.00000477 down 1.470e-08 P1 (1) 2000/1 -9.943364 0.263928 2045.834830 15.922193 -4480.538057 -0.00001534 down 1.690e-06 P1 (1) 2000/2 -9.996440 0.258289 2002.122560 15.678580 11915.601055 -0.00002055 down 4.140e-08 P1 (1) 2000/3 -9.940864 0.262010 2030.967225 15.919474 -1858.318835 -0.00001173 down 2.150e-06 P1 (1) 2000/4 -9.992783 0.259310 2010.035170 15.640603 18671.626050 -0.00001773 down 1.340e-06 P1 (1) 2400/1 -9.768200 0.308057 2387.897285 16.401859 6012.868707 -0.00000134 down 6.580e-06 P1 (1) 2400/2 -9.788402 0.310342 2405.608315 16.335390 5259.783893 -0.00000149 down 7.040e-06 P1 (1) 2400/3 -9.797264 0.310995 2410.667595 16.340107 2831.969484 -0.00000624 down 5.250e-06 P1 (1) 2400/4 -9.808007 0.309532 2399.329220 16.310520 2131.565226 -0.00000714 down 7.290e-06 P1 (1) 2800/1 -9.582588 0.361810 2804.564215 17.156300 -4384.017713 0.00001327 up 5.540e-05 P1 (1) 500/1 -10.188849 0.064138 497.160765 15.190045 -1826.747043 0.00000005 up 8.790e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2198.05 K Uncertainty = 107.77 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3bf914a5-9604-4088-b275-c0bf78017e0d/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 44 Total wall time = 3:20:27 Total seconds = 12027 Total GPU hours = 3.34 ==================================== === PBE correction === N rows with PBE energy = 3 MT_LMP = 2198.049635898096 STD_LMP = 107.76679725775601 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.94114687 PBE_energy_eV_per_atom = -9.98090848 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.79025986 PBE_energy_eV_per_atom = -9.86492341 DH_LMP_raw_PBE = 0.15088701 eV/atom DH_LMP_PBE = 0.06613215 eV/atom DH_PBE = 0.03123021 eV/atom Cp_solid_PBE = 1.41258105e-04 eV/atom/K Cp_liquid_PBE = 5.46508423e-04 eV/atom/K Cp_avg_PBE = 2.11887158e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.11598507 eV/atom MT_PBE = 1038.00577738 K