==================================================================================================== 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: -8.5896539999999995 8.9266290000000001 8.5033239999999992 -12.025513000000000 -2.9755430000000000 -8.5033230000000000 -3.4358590000000007 -11.902172000000000 8.5033269999999987 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.026 15.026 15.026 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -3.7313824726420447E-002 -5.2239363744331913E-002 -1.4925527608732357E-002 3.8777667245232142E-002 -1.2925904341290682E-002 -5.1703551825243617E-002 3.9200353555828786E-002 -3.9200353555828786E-002 3.9200353555828786E-002 In SUPER-cell, number of atoms: 91 total: 91 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9ccd4da0-62c7-4ffa-bd09-ac28f37bf72a/Na/Dir_lammps ['Na'] elements: ['Na'] counts: [91] 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 = 7373.247400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5209.724450 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 3345.907700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 12526.957400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 10066.181430 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8188.049920 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 6539.872770 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 5152.430360 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 17792.660200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 15331.489300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 13110.732500 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 11317.157180 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 9441.814750 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 20948.377600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 18556.272000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 16236.427900 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 14057.333500 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 12177.295060 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 2284.1355954317332 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 = 6311.472970 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4151.668000 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 0.0000000000000000 1468.5192169489028 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 = 4381.716070 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 301.31262315799995 1349.1622285149820 300 1 0 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: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 400.00000000000000 K 300, 300, 4 Adaptive temp step = 100 Start running job (temp, id) 300 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4502.943500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4391.981520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4628.152910 Converged! Now running full trajectory... Completed! ============================== 400, 400, 4 Adaptive temp step = 100 Start running job (temp, id) 400 1100 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 3841.625340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 400 1200 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 3713.316130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 400 1300 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 3885.286700 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 349.29331176585174 27.561025462498449 300 4 0 4 400 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 349.29331176585174 27.561025462498449 possibilities: current fit 0 349.29331176585174 27.561025462498449 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 400.00000000000000 K next job: 4 MD duplicate(s) at 350.00000000000000 K next job: 8 MD duplicate(s) at 300.00000000000000 K 300, 300, 4 Adaptive temp step = 100 400, 400, 4 Adaptive temp step = 100 350, 350, 4 Adaptive temp step = 100 Start running job (temp, id) 350 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 5245.949020 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3133.643300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 350 1100 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 3154.192470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 350 1200 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 3375.907480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 350 1300 ... ============================== Iteration 1 Current scale = 1.01 Pressure = 3264.263630 Converged! Now running full trajectory... Completed! ============================== 300, 300, 8 Adaptive temp step = 100 Start running job (temp, id) 300 1400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4349.919120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4493.456770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4716.427980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4987.771630 Converged! Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 351.34466337409100 11.794104374941053 300 8 0 8 350 2 2 4 400 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 351.34466337409100 11.794104374941053 possibilities: current fit 0 351.34466337409100 11.794104374941053 possibilities: MP accuracy achieved. Stopping code...