==================================================================================================== 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: -5.9999999999999999E-016 11.176252870879869 -11.176252870879869 -5.9999999999999999E-016 11.176252870879869 11.176252870879869 16.764379306319803 0.0000000000000000 9.0000000000000003E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.806 15.806 16.764 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: 2.4017556212237653E-018 -2.4017556212237653E-018 5.9650284793008823E-002 4.4737713594756610E-002 4.4737713594756610E-002 3.2023408282983537E-018 -4.4737713594756610E-002 4.4737713594756610E-002 0.0000000000000000 In SUPER-cell, number of atoms: 96 96 total: 192 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/275d21f5-8f89-476f-9440-9dfb18cef4ab/Na4Cl4/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [96, 96] 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 = 21840.539200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 15097.803600 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 9083.178720 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 3644.216478 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 800 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 29240.062400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 21868.298800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 15547.732600 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 10030.532710 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 5342.840760 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1100 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 36725.045300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 29620.842300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 22646.234500 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 17416.187100 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 12493.716590 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1400 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 44088.763700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 36157.651300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 28836.776600 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 22811.256400 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 17905.138640 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1700 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 56675.576400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 47546.032000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 40609.002500 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 34087.457100 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 29012.251200 New scale = 1.05 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 63897.889700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 55286.836000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 48490.889900 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 41600.409000 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 35641.946300 New scale = 1.05 Now running full trajectory... Completed! ============================== === running MPFit === Melting temperature and std error: 1115.5611500000000 7586.7875107842056 500 1 0 1 800 1 0 1 1100 1 0 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 1250.0000000000000 K === running MPFit === Melting temperature and std error: 1261.5266670000001 7407.9690700130304 500 1 0 1 800 1 0 1 1100 1 0 1 1250 1 0 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1400.0000000000000 K === running MPFit === Melting temperature and std error: 1271.7413611249153 69.431137108806993 500 1 0 1 800 1 0 1 1100 1 0 1 1250 3 1 4 1400 0 4 4 1700 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1100.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1400.0000000000000 K next job: 4 MD duplicate(s) at 1100.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K === running MPFit === Melting temperature and std error: 1279.6712961954108 43.341680364023802 500 1 0 1 800 1 0 1 1100 4 0 4 1250 3 1 4 1400 0 4 4 1700 0 1 1 2000 0 1 1 current fit 1 1279.6712961954108 43.341680364023802 possibilities: current fit 0 1279.6712961954108 43.341680364023802 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 1100.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1400.0000000000000 K next job: 4 MD duplicate(s) at 1325.0000000000000 K next job: 8 MD duplicate(s) at 1250.0000000000000 K === running MPFit === Melting temperature and std error: 1229.9258580776045 28.819010895415417 500 1 0 1 800 1 0 1 1100 4 0 4 1250 3 5 8 1325 0 4 4 1400 0 4 4 1700 0 1 1 2000 0 1 1 current fit 1 1229.9258580776045 28.819010895415417 possibilities: current fit 0 1229.9258580776045 28.819010895415417 possibilities: MP accuracy achieved. Stopping code... === PBE correction === N rows with PBE energy = 6 MT_LMP = 1229.9258580776045 STD_LMP = 28.819010895415417 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.30909375 PBE_energy_eV_per_atom = -6.31507538 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.24546198 PBE_energy_eV_per_atom = -6.25417223 DH_LMP_raw_PBE = 0.06363177 eV/atom DH_LMP_PBE = 0.06363177 eV/atom DH_PBE = 0.06090315 eV/atom Cp_solid_PBE = 4.23466219e-04 eV/atom/K Cp_liquid_PBE = 3.14130075e-04 eV/atom/K Cp_avg_PBE = 3.68798147e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.06090315 eV/atom MT_PBE = 1177.18480984 K