==================================================================================================== 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: -9.3463687917412663 4.7644904054777726E-004 9.3428672692324426 9.3331380114432694 9.3248801082467843 9.3300808068125320 -9.3349131839999977 9.3274950727037940 -9.3309102758502025 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.215 16.159 16.162 109.506 89.980 90.015 In UNIT-cell, number of atoms: 32 64 128 total: 224 Inverse Matrix is: -5.3496617256300699E-002 2.6788897094014580E-002 -2.6778654212623279E-002 -2.7114590420037825E-006 5.3616216263807491E-002 5.3608735129472306E-002 5.3516856538296201E-002 2.6796202831043437E-002 -2.6791424156523885E-002 In SUPER-cell, number of atoms: 32 64 128 total: 224 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/56db50cd-e7fc-409e-912c-1cfef7a7c859/N32C64Hf128/Dir_lammps ['N', 'C', 'Hf'] elements: ['N', 'C', 'Hf'] counts: [32, 64, 128] 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 = -13158.805050 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 12502.068610 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -498.632868 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -994.743534 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 11795.747758 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -37357.532700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13221.794660 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11795.747758 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -1083.569710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 26370.502700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -22504.885070 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 945.989872 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 40520.761300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -9102.060330 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 14668.816523 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 2555.036535 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 50662.721700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 1443.046310 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 2033.0298329999998 6240.4276924086462 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 9397.8603673627385 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 12005.770498816490 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 17413.566299674243 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 16509.105320035196 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: 4199.2878147971496 106.79531311225182 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 4199.2878147971496 106.79531311225182 possibilities: current fit 0 4199.2878147971496 106.79531311225182 possibilities: MP accuracy achieved. Stopping code...