======================================================================================================= 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/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/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 = -45720.976700 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -17754.422200 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 11788.368420 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = -3177.957300 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9924999999999999 ============================== Iteration 1 Current scale = 0.9924999999999999 Pressure = 20900.669000 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -37726.604000 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -8908.914730 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 20900.592500 Step reduced to 0.0025 New scale = 0.9949999999999999 ============================== Iteration 5 Current scale = 0.9949999999999999 Pressure = 5613.263966 New scale = 0.9974999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999998 ============================== Iteration 1 Current scale = 0.9974999999999998 Pressure = 20761.455420 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -38034.782600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -9982.678620 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 20757.895670 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 5233.957394 New scale = 1.0025 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 = 33997.708790 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -24556.931600 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 3988.139368 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/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 = 6615.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.9484807289091 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: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 55638.777200 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 1608.568440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/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 = 10827.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10819.020515041911 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: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 32969.721320 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -19210.362610 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 5787.689760 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -7261.158860 Step reduced to 0.00125 New scale = 1.0137500000000002 ============================== Iteration 5 Current scale = 1.0137500000000002 Pressure = -1003.142950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/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 = 10852.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10870.964091460441 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: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 3564.779296 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 5262.419893 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -46804.643100 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -21686.395700 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 4640.816150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 2745.984950 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = -5357.923229 Step reduced to 0.005 New scale = 1.0087500000000003 ============================== Iteration 2 Current scale = 1.0087500000000003 Pressure = 26357.141900 Step reduced to 0.0025 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = 9247.978810 New scale = 1.0137500000000002 ============================== Iteration 4 Current scale = 1.0137500000000002 Pressure = -2449.377849 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = -5789.729780 Step reduced to 0.005 New scale = 1.0087500000000003 ============================== Iteration 2 Current scale = 1.0087500000000003 Pressure = 20752.421000 Step reduced to 0.0025 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = 7970.363150 New scale = 1.0137500000000002 ============================== Iteration 4 Current scale = 1.0137500000000002 Pressure = -9215.409145 Step reduced to 0.00125 New scale = 1.0125000000000002 ============================== Iteration 5 Current scale = 1.0125000000000002 Pressure = 2165.261427 Converged! 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 = -503.080331 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/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 = 2197.04 K Uncertainty = 107.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.0799385114169 107.69144448729061 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 2197.0799385114169 107.69144448729061 possibilities: current fit 0 2197.0799385114169 107.69144448729061 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 -10.201042 0.129314 1002.376505 15.509775 1716.791129 0.00000018 up 9.430e-09 P1 (1) 1500/1 -10.143547 0.195215 1513.205840 15.795235 -8634.551435 0.00000097 up 1.750e-08 P1 (1) 2000/1 -10.071164 0.255464 1980.219305 15.999906 1566.536214 -0.00000228 down 1.720e-07 P1 (1) 2000/2 -10.066478 0.254604 1973.557015 15.997889 6067.714821 -0.00000047 down 3.000e-06 P1 (1) 2000/3 -10.079057 0.259141 2008.722995 15.948941 5508.961807 -0.00000310 down 6.650e-07 P1 (1) 2000/4 -10.079386 0.259741 2013.378295 15.970113 2089.534802 -0.00000247 down 1.140e-06 P1 (1) 2400/1 -9.917019 0.308836 2393.935395 16.615080 -6894.787600 0.00000148 up 4.240e-05 P1 (1) 2400/2 -9.918235 0.308983 2395.070530 16.638398 -8673.415580 0.00000067 up 1.920e-05 P1 (1) 2400/3 -9.964787 0.306590 2376.526930 16.315579 11751.282660 0.00000507 up 6.040e-06 P1 (1) 2400/4 -9.913433 0.307963 2387.166415 16.628156 -5630.014388 0.00000619 up 2.230e-05 P1 (1) 2800/1 -9.842062 0.362470 2809.678345 16.875565 -9448.197080 0.00000401 up 3.910e-05 P1 (1) 500/1 -10.257414 0.064362 498.903718 15.291917 -1759.949239 -0.00000022 down 8.530e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/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 = 2197.02 K Uncertainty = 107.76 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 52 Total wall time = 15:43:50 Total seconds = 56630 Total GPU hours = 15.73 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.0236801662786 STD_LMP = 107.76432158439798 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.06977456 PBE_energy_eV_per_atom = -9.87591136 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.92449829 PBE_energy_eV_per_atom = -9.74798300 DH_LMP_raw_PBE = 0.14527627 eV/atom DH_LMP_PBE = 0.07979170 eV/atom DH_PBE = 0.06244379 eV/atom Cp_solid_PBE = 1.23199092e-04 eV/atom/K Cp_liquid_PBE = 2.04223755e-04 eV/atom/K Cp_avg_PBE = 1.63711423e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.12792836 eV/atom MT_PBE = 1719.35794528 K