==================================================================================================== 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 16.155718772729998 12.116789079547500 8.0778593863649988 1.0000000000000001E-015 -8.0778593863649970 12.116789079547498 2.0000000000000000E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 16.156 14.563 14.563 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 total: 4 Inverse Matrix is: -3.0650489703649778E-018 5.7136233680610250E-002 -3.8090822453740174E-002 -3.0650489703649770E-018 3.8090822453740160E-002 5.7136233680610257E-002 6.1897586487327773E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 208 total: 208 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8793b9ed-2fae-4a50-a130-4418d0629c70/Al4/Dir_lammps ['Al'] elements: ['Al'] counts: [208] 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 = 26967.644200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5700.519420 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -12189.389000 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -3374.853079 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 47056.753300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 26132.667300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7514.154790 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -6913.549451 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 230.998104 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 65551.941700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 42850.325400 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 24357.704200 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 7457.002155 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = -5741.136624 Step reduced to 0.005 New scale = 1.0350000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 86492.637800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 64651.011800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 44691.546500 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 27673.716000 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 14055.142210 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 128479.260000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 102245.203100 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 82000.887400 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 63061.097800 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 46229.128500 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 135868.058000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 111624.523900 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 88807.270500 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 69758.847200 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 52294.263500 New scale = 1.05 Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 509.21103115100004 3242.2526808437224 500 1 0 1 800 0 1 1 1100 0 1 1 1400 0 1 1 1700 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 650.00000000000000 K === running MPFit === Melting temperature and std error: 653.47089597000013 3215.3604226150087 500 1 0 1 650 1 0 1 800 0 1 1 1100 0 1 1 1400 0 1 1 1700 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 650.00000000000000 K next job: 4 MD duplicate(s) at 800.00000000000000 K === running MPFit === Melting temperature and std error: 806.05155343999991 1613.3028066168742 500 1 0 1 650 4 0 4 800 3 1 4 1100 0 1 1 1400 0 1 1 1700 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 650.00000000000000 K next job: 4 MD duplicate(s) at 800.00000000000000 K next job: 1 MD duplicate(s) at 950.00000000000000 K next job: 1 MD duplicate(s) at 950.00000000000000 K === running MPFit === Melting temperature and std error: 879.81333534684029 120.83300230158746 500 1 0 1 650 4 0 4 800 3 1 4 950 0 1 1 1100 0 1 1 1400 0 1 1 1700 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 650.00000000000000 K next job: 4 MD duplicate(s) at 800.00000000000000 K next job: 4 MD duplicate(s) at 800.00000000000000 K next job: 4 MD duplicate(s) at 950.00000000000000 K next job: 4 MD duplicate(s) at 800.00000000000000 K next job: 4 MD duplicate(s) at 950.00000000000000 K === running MPFit === Melting temperature and std error: 827.54744054487583 39.492261835920253 500 1 0 1 650 4 0 4 800 3 1 4 950 0 4 4 1100 0 1 1 1400 0 1 1 1700 0 1 1 2000 0 1 1 current fit 1 827.54744054487583 39.492261835920253 possibilities: current fit 0 827.54744054487583 39.492261835920253 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 650.00000000000000 K next job: 4 MD duplicate(s) at 800.00000000000000 K next job: 4 MD duplicate(s) at 800.00000000000000 K next job: 4 MD duplicate(s) at 950.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 8 MD duplicate(s) at 800.00000000000000 K === PBE correction === N rows with PBE energy = 11 MT_LMP = 823.8026390434229 STD_LMP = 19.1832922363546 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.62519852 PBE_energy_eV_per_atom = -3.61844718 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.56406713 PBE_energy_eV_per_atom = -3.55779756 DH_LMP_raw_PBE = 0.06113140 eV/atom DH_LMP_PBE = 0.04879323 eV/atom DH_PBE = 0.04831146 eV/atom Cp_solid_PBE = 1.46230082e-04 eV/atom/K Cp_liquid_PBE = 3.08912807e-04 eV/atom/K Cp_avg_PBE = 2.19345124e-04 eV/atom/K DeltaT_PBE = 56.25 K DH_raw_PBE = 0.06064962 eV/atom MT_PBE = 815.66860790 K