==================================================================================================== 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: 0.0000000000000000 0.0000000000000000 -15.270436234813420 2.3999999999999999E-015 15.270436234813420 9.0000000000000003E-016 15.270436234813420 0.0000000000000000 9.0000000000000003E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.270 15.270 15.270 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 3.8595762184720302E-018 -0.0000000000000000 6.5486013930643835E-002 3.8595762184720294E-018 6.5486013930643835E-002 -1.0292203249258748E-017 -6.5486013930643835E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 108 216 total: 324 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/eec97acf-52a2-4420-9161-9d3f63d76372/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [108, 216] 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 = 39042.270900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7502.825770 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 14127.838970 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 2707.351007 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 57199.472500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4936.002240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 78462.409000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 24236.270800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -20411.321260 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 1220.746251 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 101307.998800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 46301.240300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 3506.829436 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 124316.067000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 72410.391000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 23489.240100 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -13087.696660 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 4479.093050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 139267.767000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 88862.897200 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 40740.313803 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 7555.030320 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = -17028.821905 Step reduced to 0.005 New scale = 1.0350000000000001 Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 2033.0298329999998 6250.8567166719677 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 9387.8384876046766 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 14087.005155914052 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 13684.908628458928 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: 2528.1387066882976 285.64921877384808 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 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K === running MPFit === Melting temperature and std error: 2628.9269522544500 208.16061694586182 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 1 0 1 2800 1 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 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: 2719.4203677699638 105.20562701737616 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 4 0 4 2800 1 3 4 3200 0 4 4 3600 0 1 1 current fit 1 2719.4203677699638 105.20562701737616 possibilities: current fit 0 2719.4203677699638 105.20562701737616 possibilities: === Find next job to run === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K === running MPFit === Melting temperature and std error: 2507.9467383694632 91.649678844341182 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 4 0 4 2600 0 4 4 2800 1 7 8 3200 0 4 4 3600 0 1 1 current fit 1 2507.9467383694632 91.649678844341182 possibilities: current fit 0 2507.9467383694632 91.649678844341182 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 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 2000.0000000000000 K === running MPFit === Melting temperature and std error: 2518.0094406609883 78.214987164490296 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 4 0 4 2600 0 4 4 2800 1 7 8 3200 0 4 4 3600 0 1 1 current fit 1 2518.0094406609883 78.214987164490296 possibilities: current fit 0 2518.0094406609883 78.214987164490296 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K