======================================================================================================= 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: -4.4641540000000006 6.3132679999999999 -7.7321419999999996 -8.9283099999999997 -6.3132679999999999 -2.0000000002795559E-006 -4.4641540000000006 6.3132679999999999 7.7321419999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.935 10.935 10.935 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.7334419616116304E-002 -7.4668858546119654E-002 -3.7334438930003343E-002 5.2798867612310431E-002 -5.2798848956530010E-002 5.2798853955331806E-002 -6.4665134189206552E-002 0.0000000000000000 6.4665134189206552E-002 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps ['Ce', 'O'] elements: ['Ce', 'O'] counts: [32, 64] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -805.073504 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 46955.973200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1648.126502 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 41132.340800 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 8833.066737 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -18254.644970 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -5896.900270 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = 9680.375709 Step reduced to 0.0025 New scale = 1.0225000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 48066.397260 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 29719.739800 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = 3989.860071 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/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 = 6626.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6639.2894395166059 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 51996.430900 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = 25384.671700 New scale = 1.0625000000000002 ============================== Iteration 3 Current scale = 1.0625000000000002 Pressure = 15574.979500 New scale = 1.0725000000000002 ============================== Iteration 4 Current scale = 1.0725000000000002 Pressure = 5018.193660 New scale = 1.0825000000000002 ============================== Iteration 5 Current scale = 1.0825000000000002 Pressure = -550.668450 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/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 = 10795.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10804.425826663113 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 28985.009600 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = 27857.232500 New scale = 1.0625000000000002 ============================== Iteration 3 Current scale = 1.0625000000000002 Pressure = 413.054830 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/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 = 10450.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10417.017477450856 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: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -7758.261850 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 5563.408690 Step reduced to 0.0025 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -1401.025834 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 4549.259290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 3569.440060 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: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = -5189.575070 Step reduced to 0.005 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = 1174.113870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 10797.802380 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = -2622.190700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = -4606.283120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/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 = 2598.59 K Uncertainty = 109.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.4530806570469 108.87354774376823 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 2598.4530806570469 108.87354774376823 possibilities: current fit 0 2598.4530806570469 108.87354774376823 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 -8.599350 0.128281 997.620785 14.234062 -325.178733 0.00000076 up 4.700e-09 1500/1 -8.517870 0.190109 1478.445130 14.562984 7226.746896 -0.00000120 down 5.400e-08 2000/1 -8.421153 0.256254 1992.848455 15.038487 8638.010702 -0.00000915 down 6.740e-08 2400/1 -8.289073 0.312909 2433.444090 15.918594 -4222.695241 -0.00001445 down 1.750e-08 2400/2 -8.280839 0.312980 2433.997255 16.035665 -4416.365257 -0.00001038 down 3.810e-08 2400/3 -8.172729 0.307258 2389.493620 16.804394 -5761.254718 0.00000093 up 2.020e-06 2400/4 -8.283277 0.303692 2361.767670 15.785876 -209.373093 -0.00000812 down 3.800e-07 2800/1 -7.981698 0.361076 2808.033360 18.988363 6284.954977 0.00000777 up 6.010e-05 2800/2 -8.013747 0.362954 2822.635110 18.512687 13619.026745 0.00000489 up 6.230e-05 2800/3 -7.980731 0.358751 2789.948835 19.029698 11661.263285 0.00000617 up 3.560e-05 2800/4 -7.977914 0.361151 2808.616460 19.028747 4270.596105 0.00001025 up 6.670e-05 500/1 -8.672973 0.063359 492.735093 13.853621 1635.082210 0.00000002 up 3.250e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/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 = 2598.42 K Uncertainty = 108.41 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ebfbd62e-9c1a-485b-9ae1-5aede02ded8c/CeO2/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 41 Total wall time = 7:57:05 Total seconds = 28625 Total GPU hours = 7.95 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.4155158631934 STD_LMP = 108.41106595694002 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.25617096 PBE_energy_eV_per_atom = -8.28678019 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.98343919 PBE_energy_eV_per_atom = -8.03514786 DH_LMP_raw_PBE = 0.27273177 eV/atom DH_LMP_PBE = 0.18867733 eV/atom DH_PBE = 0.16757789 eV/atom Cp_solid_PBE = 2.10136096e-04 eV/atom/K Cp_liquid_PBE = 2.10136096e-04 eV/atom/K Cp_avg_PBE = 2.10136096e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.25163233 eV/atom MT_PBE = 2307.83942513 K