==================================================================================================== Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) by Qi-Jun Hong and previously with Axel van de Walle ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: -4.6342776858491872 -4.6342776858491872 13.902833057547561 -13.902833057547561 0.0000000000000000 -4.6342776858491881 9.0000000000000003E-016 -13.902833057547561 -4.6342776858491881 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.370 14.655 14.655 84.261 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -1.9616668890317636E-002 -6.5388896301058763E-002 6.5388896301058789E-003 -1.9616668890317636E-002 6.5388896301058746E-003 -6.5388896301058763E-002 5.8850006670952887E-002 -1.9616668890317629E-002 -1.9616668890317629E-002 In SUPER-cell, number of atoms: 132 132 total: 264 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/79ba7288-f82c-4f14-a4a3-56ace9596b97/Hf4C4/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [132, 132] 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 = -9699.091690 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22696.187000 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6097.458020 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9699.091690 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1954.069577 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3632.027589 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 19929.772400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -43005.711700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13454.996010 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 19929.772400 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 3124.138640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 34655.011100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28246.529300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 1863.701948 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 51991.898400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -8561.880690 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 20986.770400 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 6981.821360 New scale = 1.01 ============================== Iteration 5 Current scale = 1.01 Pressure = -8561.885800 Step reduced to 0.00125 New scale = 1.00875 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 63519.520600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -776.572387 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 2033.0298329999998 6232.9748064914129 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: 2851.7830784999996 9412.8713356255103 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 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K === running MPFit === Melting temperature and std error: 3712.8795506298002 11973.736208143415 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 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K === running MPFit === Melting temperature and std error: 3737.0486895740000 17414.535827653952 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 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K === running MPFit === Melting temperature and std error: 4139.2484624999997 16526.334587884074 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 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K === running MPFit === Melting temperature and std error: 4199.6590149146614 106.27490430703499 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 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 4 4 current fit 1 4199.6590149146614 106.27490430703499 possibilities: current fit 0 4199.6590149146614 106.27490430703499 possibilities: MP accuracy achieved. Stopping code...