======================================================================================================= 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) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935200000005 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282464E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678952E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 41150.120100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1943.818330 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 23743.804870 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -15672.645310 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 461.029260 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 37306.687200 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -4278.650361 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 20748.440600 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -103.823120 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6614.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.4549654937628 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 42837.564900 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 1076.665900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10795.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10814.398898726780 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 18331.564000 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -9787.573568 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 2703.046440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10432.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10433.239738204014 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 6686.458780 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -23440.491024 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -8584.627218 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -2526.188700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 4587.793110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 1900.726030 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 6883.356290 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 8295.012780 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 364.282450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -17497.319767 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -13845.513420 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 11958.599300 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = -11269.785110 Step reduced to 0.00125 New scale = 1.0562500000000004 ============================== Iteration 5 Current scale = 1.0562500000000004 Pressure = 5911.292363 Step reduced to 0.000625 New scale = 1.0568750000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0568750000000005 ============================== Iteration 1 Current scale = 1.0568750000000005 Pressure = -5124.116400 Step reduced to 0.005 New scale = 1.0518750000000006 ============================== Iteration 2 Current scale = 1.0518750000000006 Pressure = 2995.886170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.62 K Uncertainty = 108.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2599.3144290371451 109.23086006568822 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2599.3144290371451 109.23086006568822 possibilities: current fit 0 2599.3144290371451 109.23086006568822 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -9.756012 0.131162 1019.434154 12.177137 -2105.647403 -0.00000433 down 1.540e-07 P1 (1) 1500/1 -9.686983 0.193784 1506.153175 12.415958 4026.060900 -0.00000316 down 1.090e-08 P1 (1) 2000/1 -9.582692 0.257358 2000.272220 12.741343 -112.689689 -0.00000225 down 2.600e-07 P1 (1) 2400/1 -9.484004 0.305441 2373.987440 13.203745 -2676.938645 0.00000339 up 3.910e-07 P1 (1) 2400/2 -9.476663 0.309474 2405.331025 13.286623 2321.071333 0.00000379 up 9.530e-07 P1 (1) 2400/3 -9.472136 0.306603 2383.019280 13.282640 122.177980 0.00000358 up 4.680e-07 P1 (1) 2400/4 -9.485329 0.309804 2407.897785 13.297115 -1724.082505 0.00000078 up 3.340e-07 P1 (1) 2800/1 -9.337787 0.354042 2751.725075 14.373535 38768.086850 0.00001194 up 2.480e-05 P1 (1) 2800/2 -9.321592 0.355738 2764.908455 15.464655 14000.192299 0.00000413 up 5.040e-05 P1 (1) 2800/3 -9.324353 0.357252 2776.677950 15.051635 17850.868475 0.00000919 up 4.570e-05 P1 (1) 2800/4 -9.352158 0.362329 2816.139905 14.323722 34729.194050 0.00000528 up 3.270e-05 P1 (1) 500/1 -9.824354 0.064053 497.837554 12.013369 -77.693741 0.00000019 up 6.230e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.09 K Uncertainty = 109.03 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 42 Total wall time = 7:35:52 Total seconds = 27352 Total GPU hours = 7.60 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.092734394531 STD_LMP = 109.03092785715002 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.47931030 PBE_energy_eV_per_atom = -9.08599153 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.33270787 PBE_energy_eV_per_atom = -8.91414003 DH_LMP_raw_PBE = 0.14660243 eV/atom DH_LMP_PBE = 0.07567387 eV/atom DH_PBE = 0.10092294 eV/atom Cp_solid_PBE = 1.77321404e-04 eV/atom/K Cp_liquid_PBE = 1.77321404e-04 eV/atom/K Cp_avg_PBE = 1.77321404e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.17185150 eV/atom MT_PBE = 3464.96296561 K