======================================================================================================= 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 = 16 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 -5.4035095599999998 16.210528679999999 16.210528679999999 0.0000000000000000 -5.4035095599999998 0.0000000000000000 16.210528679999999 5.4035095599999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 17.087 17.087 17.087 95.739 90.000 107.458 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 1.8506490807429977E-002 6.1688302691433265E-002 6.1688302691433267E-003 -1.8506490807429977E-002 0.0000000000000000 5.5519472422289939E-002 5.5519472422289939E-002 -0.0000000000000000 1.8506490807429977E-002 In SUPER-cell, number of atoms: 60 60 210 total: 330 POSCAR_STRCT atoms = 330 Accepted radius = 16 with 330 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [60, 60, 210] 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 = 11011.855680 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -25812.859400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8148.892420 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11011.800890 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1377.914877 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 20578.726800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -16946.976600 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 1291.780271 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 24898.129900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -11240.969010 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 4258.600620 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 30014.149110 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -4034.092586 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/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 = 6623.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.0970338027691 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 29803.511700 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 1693.234361 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/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 = 9748.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.8046077196614 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 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 36012.229700 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 20374.649700 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 3495.936220 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/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 = 14289.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14308.111176983721 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 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -6575.839743 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -1089.643350 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/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 = 14390.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14405.287944953756 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 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 6424.679730 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -11448.344260 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -920.768063 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 = -4217.353790 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 = -3283.743994 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -6719.208530 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 8410.318020 Step reduced to 0.0025 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 3702.514850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -1897.149660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3657.151180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/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 = 2997.20 K Uncertainty = 106.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2998.0309356796770 107.04031917246090 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 2998.0309356796770 107.04031917246090 possibilities: current fit 0 2998.0309356796770 107.04031917246090 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 -8.942916 0.130484 1010.997082 15.216238 944.094994 -0.00000043 down 1.370e-08 1500/1 -8.865305 0.193571 1499.802345 15.482299 998.613565 0.00000010 up 2.490e-08 2000/1 -8.786276 0.257324 1993.765565 15.716193 4712.976087 -0.00000114 down 2.140e-07 2800/1 -8.627163 0.361803 2803.280455 16.457787 -3351.225658 -0.00000366 down 8.000e-07 2800/2 -8.628412 0.363260 2814.563170 16.346518 2162.001277 -0.00000406 down 6.100e-07 2800/3 -8.633372 0.363323 2815.054375 16.377993 -957.740547 -0.00000494 down 8.090e-07 2800/4 -8.635503 0.361333 2799.637620 16.297121 1666.302929 -0.00000304 down 2.880e-07 3200/1 -8.342700 0.411192 3185.948030 18.203126 15779.545410 0.00000886 up 4.850e-05 3200/2 -8.343004 0.413027 3200.161845 18.278374 18338.797865 0.00000754 up 4.030e-05 3200/3 -8.338844 0.409281 3171.138350 18.137995 15988.138015 0.00001353 up 6.940e-05 3200/4 -8.346653 0.409631 3173.853210 18.068458 19582.724785 0.00001377 up 3.840e-05 3600/1 -8.257466 0.459861 3563.039040 18.822594 18552.222635 0.00000749 up 8.150e-05 500/1 -9.010563 0.064503 499.772137 14.965795 -163.060507 0.00000003 up 1.920e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/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 = 2997.73 K Uncertainty = 106.68 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/df6bef57-231a-4de4-9e16-bd942df25b83/La4Zr4O14/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 43 Total wall time = 28:02:16 Total seconds = 100936 Total GPU hours = 28.04 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.7265473547327 STD_LMP = 106.67598884884926 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.63242652 PBE_energy_eV_per_atom = -8.68341757 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.34461629 PBE_energy_eV_per_atom = -8.39933868 DH_LMP_raw_PBE = 0.28781023 eV/atom DH_LMP_PBE = 0.20964034 eV/atom DH_PBE = 0.20590900 eV/atom Cp_solid_PBE = 1.64278015e-04 eV/atom/K Cp_liquid_PBE = 2.26571402e-04 eV/atom/K Cp_avg_PBE = 1.95424708e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.28407888 eV/atom MT_PBE = 2944.37065890 K