==================================================================================================== 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: 5.4035095599999998 -5.4035095599999998 10.807019120000000 10.807019120000000 -5.4035095599999998 -5.4035095599999998 5.4035095599999998 10.807019120000000 5.4035095599999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.236 13.236 13.236 99.594 80.406 80.406 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 1.3218922005307129E-002 6.6094610026535647E-002 3.9656766015921392E-002 -3.9656766015921392E-002 -1.3218922005307129E-002 6.6094610026535647E-002 6.6094610026535647E-002 -3.9656766015921392E-002 1.3218922005307129E-002 In SUPER-cell, number of atoms: 28 28 98 total: 154 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [28, 28, 98] 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 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 8902.248560 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27675.021300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -10109.820990 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8902.248560 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -664.466147 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 19520.525700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -17058.625900 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 887.876517 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 19153.201900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -13671.142220 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 1723.382253 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 30447.323300 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 926.578950 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/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 = 6627.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6600.2834298558537 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 32756.858910 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 9617.336070 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -9290.308254 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 444.406550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9725.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.5711409072519 500 1 0 1 1000 1 0 1 1500 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 3600, 3600, 1 Adaptive temp step = 100 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 33403.214300 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 14175.929950 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 3577.061620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14255.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14301.042026806173 500 1 0 1 1000 1 0 1 1500 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 3200, 3200, 1 Adaptive temp step = 100 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 12120.602000 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 666.949460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 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 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14397.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14370.910171753316 500 1 0 1 1000 1 0 1 1500 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 2800, 2800, 4 Adaptive temp step = 100 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -2252.714705 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 1158.490500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 164.134760 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 2578.142340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 7399.571140 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -4556.605210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -3525.255490 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.47 K Uncertainty = 106.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.8992489590646 106.61777178729226 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.8992489590646 106.61777178729226 possibilities: current fit 0 2997.8992489590646 106.61777178729226 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 -8.941107 0.129586 1005.784722 15.182865 323.444016 -0.00000027 down 1.680e-07 P1 (1) 1500/1 -8.868809 0.194794 1511.898390 15.474301 -1770.722924 -0.00000030 down 2.660e-07 P1 (1) 2000/1 -8.793105 0.258389 2005.495300 15.681272 4881.574535 -0.00000375 down 1.900e-08 P1 (1) 2800/1 -8.624345 0.364601 2829.862525 16.339960 4677.779870 -0.00000225 down 2.060e-06 P1 (1) 2800/2 -8.634591 0.363131 2818.453050 16.287521 428.073748 -0.00000309 down 8.170e-07 P1 (1) 2800/3 -8.609834 0.362661 2814.805485 16.396293 -1066.099898 -0.00000174 down 8.910e-07 P1 (1) 2800/4 -8.602897 0.357637 2775.815585 16.423760 85.445322 -0.00000107 down 1.790e-06 P1 (1) 3200/1 -8.349841 0.409784 3180.550605 17.986507 23179.929410 0.00001288 up 7.760e-05 P1 (1) 3200/2 -8.341258 0.410129 3183.228710 18.517988 14462.819855 0.00000559 up 5.130e-05 P1 (1) 3200/3 -8.320795 0.407388 3161.958790 18.859577 7839.908580 0.00000596 up 6.280e-05 P1 (1) 3200/4 -8.334569 0.417092 3237.276560 18.864177 8935.287865 0.00000518 up 4.040e-05 P1 (1) 3600/1 -8.261198 0.462215 3587.496290 19.067242 15251.637060 0.00000423 up 1.170e-04 P1 (1) 500/1 -9.009532 0.064379 499.681185 14.908539 2381.084415 0.00000002 up 2.730e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2996.96 K Uncertainty = 106.93 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/069083a8-1737-4b49-8bf9-dbd8df87c1f8/La4Zr4O14/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 42 Total wall time = 14:40:50 Total seconds = 52850 Total GPU hours = 14.68 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2996.9616871999324 STD_LMP = 106.93293410807564 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.61847638 PBE_energy_eV_per_atom = -8.67323735 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.32178847 PBE_energy_eV_per_atom = -8.36667959 DH_LMP_raw_PBE = 0.29668791 eV/atom DH_LMP_PBE = 0.23577789 eV/atom DH_PBE = 0.24564775 eV/atom Cp_solid_PBE = 1.69332132e-04 eV/atom/K Cp_liquid_PBE = 1.35217938e-04 eV/atom/K Cp_avg_PBE = 1.52275035e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.30655776 eV/atom MT_PBE = 3122.41699721 K