==================================================================================================== 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: -2.5543810800000002 13.272953950000002 9.0310973299999997 -12.771905030000001 4.4243180800000008 -9.0310994700000009 -10.217524100000000 -8.8486360700000013 9.0311037499999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 16.256 16.256 16.256 87.878 92.123 87.878 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -9.3210489839218400E-003 -4.6605275988984569E-002 -3.7284211544112378E-002 4.8433623778873773E-002 1.6144529308622080E-002 -3.2289067691102000E-002 3.6909493785856499E-002 -3.6909493618778960E-002 3.6909493035153833E-002 In SUPER-cell, number of atoms: 35 total: 35 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3f349842-e36d-44f0-92b1-5ec38a25c060/Cs/Dir_lammps ['Cs'] elements: ['Cs'] counts: [35] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3701.931080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4504.865890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 5783.655730 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5538.788000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5296.729060 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 5056.488390 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 4688.149480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 6851.279250 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6515.940710 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 6181.171590 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 5853.300910 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 5459.653750 New scale = 1.05 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 === running MPFit === Melting temperature and std error: 0.0000000000000000 2288.4785265270330 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 400.0 K 400, 400, 1 Adaptive temp step = 100 Start running job (temp, id) 400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3358.808860 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 0.0000000000000000 1466.2508154931629 400 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 300.0 K 300, 300, 1 Adaptive temp step = 100 Start running job (temp, id) 300 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3080.957030 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 0.0000000000000000 1040.2881155022301 300 0 1 1 400 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 200.0 K 200, 200, 1 Adaptive temp step = 100 Start running job (temp, id) 200 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2572.841560 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 0.0000000000000000 586.24139895771725 200 0 1 1 300 0 1 1 400 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 100.0 K 100, 100, 1 Adaptive temp step = 100 Start running job (temp, id) 100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2217.014100 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 52.624845240000028 40.397601013969236 100 0 1 1 200 0 1 1 300 0 1 1 400 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 0.0 K 0, 0, 1 Adaptive temp step = 100 Start running job (temp, id) 0 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = New scale = ============================== Iteration 2 Current scale = Pressure = New scale = ============================== Iteration 3 Current scale = Pressure = New scale = ============================== Iteration 4 Current scale = Pressure = New scale = ============================== Iteration 5 Current scale = Pressure = New scale = Now running full trajectory... Completed! ==============================