==================================================================================================== 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) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: -5.0200000000000244E-003 1.1868000000001544E-002 -18.276206999999999 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.276 11.371 19.692 90.339 89.925 89.968 In UNIT-cell, number of atoms: 76 140 8 32 total: 256 Inverse Matrix is: 1.5451518564932814E-005 -8.7947541894305536E-002 -1.4994878485340574E-004 -3.5816766924268704E-005 2.6112486823639560E-004 5.0781568989737451E-002 -5.4715975948401815E-002 2.4326474866784225E-005 3.3017157426059282E-005 In SUPER-cell, number of atoms: 76 140 8 32 total: 256 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/63c98801-6074-4ca8-b284-472b657337ce/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 = 300 Start running job (temp, id) 500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -68295.989900 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -42041.800100 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -13733.461440 New scale = 0.985 ============================== Iteration 4 Current scale = 0.985 Pressure = 17024.291440 Step reduced to 0.0025 New scale = 0.9874999999999999 ============================== Iteration 5 Current scale = 0.9874999999999999 Pressure = 1178.189710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -59170.027400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -30068.071000 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 965.420850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -45325.459300 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -15018.757230 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 18613.777410 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 1513.148780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -26210.445940 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 4268.168510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -7154.385498 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24913.868920 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 8602.763167 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -7154.385498 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 623.604280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 26623.622480 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28857.365800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1961.392538 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 2033.0298329999998 6232.9039941550882 500 1 0 1 800 1 0 1 1100 1 0 1 1400 1 0 1 1700 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K === running MPFit === Melting temperature and std error: 2046.1304819999998 10914.160725574027 500 1 0 1 800 1 0 1 1100 1 0 1 1400 1 0 1 1700 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 === running MPFit === Melting temperature and std error: 2041.5776020875001 10215.153016057940 500 1 0 1 800 1 0 1 1100 1 0 1 1400 1 0 1 1700 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 === running MPFit === Melting temperature and std error: 2398.2814651119261 7115.0750496213386 500 1 0 1 800 1 0 1 1100 1 0 1 1400 1 0 1 1700 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 === running MPFit === Melting temperature and std error: 2321.0672583412584 106.97254059177882 500 1 0 1 800 1 0 1 1100 1 0 1 1400 1 0 1 1700 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2321.0672583412584 106.97254059177882 possibilities: current fit 0 2321.0672583412584 106.97254059177882 possibilities: === 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 2200.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K === running MPFit === Melting temperature and std error: 2338.4750388635885 46.507554043008902 500 1 0 1 800 1 0 1 1100 1 0 1 1400 1 0 1 1700 1 0 1 2000 4 0 4 2200 4 0 4 2400 1 7 8 2800 0 4 4 current fit 1 2338.4750388635885 46.507554043008902 possibilities: current fit 0 2338.4750388635885 46.507554043008902 possibilities: