==================================================================================================== 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 -15.851577800535539 -1.0000000000000001E-015 15.851577800535539 1.0000000000000001E-015 15.851577800535539 0.0000000000000000 1.0000000000000001E-015 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.852 15.852 15.852 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 3.9797428103530262E-018 -0.0000000000000000 6.3085202784432942E-002 3.9797428103530262E-018 6.3085202784432942E-002 3.9797428103530262E-018 -6.3085202784432942E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 250 total: 250 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6330a576-ba39-4bf4-ac03-8e326ebbfef6/W2/Dir_lammps ['W'] elements: ['W'] counts: [250] 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 = -25965.180000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 9600.247310 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -8306.791550 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 622.810970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = -15258.234607 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24373.755500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4217.932977 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3886.339170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 27906.417020 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -42367.547600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8408.307701 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 27906.417020 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 9095.252641 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 62369.999300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -10784.042756 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 24626.044180 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 6858.524240 New scale = 1.01 ============================== Iteration 5 Current scale = 1.01 Pressure = -10784.042756 Step reduced to 0.00125 New scale = 1.00875 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 98385.794700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 21009.139880 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -39176.036000 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -10126.238328 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 21009.139880 Step reduced to 0.0025 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 2033.0298329999998 6236.4747197315410 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 9417.8484337721093 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 14158.716534950405 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 13696.429380228605 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: 2998.0286024666898 106.62177496061122 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 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2998.0286024666898 106.62177496061122 possibilities: current fit 0 2998.0286024666898 106.62177496061122 possibilities: === 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 next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K === running MPFit === Melting temperature and std error: 3042.0432654916817 51.871499693827829 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 8 0 8 3000 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 3042.0432654916817 51.871499693827829 possibilities: current fit 0 3042.0432654916817 51.871499693827829 possibilities: MP accuracy achieved. Stopping code... === PBE correction === N rows with PBE energy = 15 MT_LMP = 3042.0432654916817 STD_LMP = 51.87149969382783 SOLID (PBE present only): lammps_poteng_eV_per_atom = -12.44646985 PBE_energy_eV_per_atom = -12.51454597 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -12.12242685 PBE_energy_eV_per_atom = -12.18821980 DH_LMP_raw_PBE = 0.32404300 eV/atom DH_LMP_PBE = 0.23692945 eV/atom DH_PBE = 0.23921262 eV/atom Cp_solid_PBE = 1.96563918e-04 eV/atom/K Cp_liquid_PBE = 5.39597089e-04 eV/atom/K Cp_avg_PBE = 2.94845877e-04 eV/atom/K DeltaT_PBE = 295.45 K DH_raw_PBE = 0.32632617 eV/atom MT_PBE = 3071.35786780 K