==================================================================================================== 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: 11.061345514146376 -4.7897031076439029 8.9471532600000003 9.6786773248780786 7.1845546614658549 -8.9471532600000003 -1.3826681892682973 11.974257769109759 8.9471532600000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.012 15.012 15.012 91.883 88.117 91.883 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 5.0753636440878706E-002 4.4409431885768867E-002 -6.3442045551098400E-003 -2.1976969246120283E-002 3.2965453869180435E-002 5.4942423115300724E-002 3.7255797866296222E-002 -3.7255797866296229E-002 3.7255797866296222E-002 In SUPER-cell, number of atoms: 228 total: 228 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/dbb20c6a-8f00-4c45-94f2-6962869d4e00/Re2/Dir_lammps ['Re'] elements: ['Re'] counts: [228] 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 = -40754.804400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -3037.486216 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -31652.317600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 8802.289480 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -11313.537680 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = -1220.873894 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -16819.262030 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23287.178580 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3125.634147 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -200.398905 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 35876.912300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -42777.612900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5614.077950 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 35876.912300 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 14853.313867 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 54317.746300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -24217.669900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 13315.124390 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -5346.393948 Step reduced to 0.00125 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 3970.734164 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 2033.0298329999998 6247.9522601757899 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 9409.3118378170329 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: 2876.4398394639998 14098.156560253679 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 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K === running MPFit === Melting temperature and std error: 2859.2859580800000 13723.231227969574 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 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K === running MPFit === Melting temperature and std error: 2997.9327164778529 106.61868945380967 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 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.9327164778529 106.61868945380967 possibilities: current fit 0 2997.9327164778529 106.61868945380967 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K === running MPFit === Melting temperature and std error: 2970.8947751895194 40.618503031761797 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 8 0 8 3000 1 3 4 3200 0 4 4 3600 0 1 1 current fit 1 2970.8947751895194 40.618503031761797 possibilities: current fit 0 2970.8947751895194 40.618503031761797 possibilities: MP accuracy achieved. Stopping code...