======================================================================================================= 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: 6.8687330800000002 2.7753876100000001 -8.4978502599999999 7.8499806700000008 -2.7753876100000001 6.7982802299999996 -0.98124756999999985 -11.101550440000000 -5.0987101800000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.274 10.749 12.256 95.032 87.604 95.471 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 6.0890267440713533E-002 7.3709270902046709E-002 -3.2047508653332939E-003 2.2661008480722791E-002 -2.9459310806008242E-002 -7.7047428306992641E-002 -6.1058727529569465E-002 4.9957140706011371E-002 -2.7753967058895213E-002 In SUPER-cell, number of atoms: 53 53 total: 106 POSCAR_STRCT atoms = 106 Accepted radius = 11 with 106 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps ['Ca', 'O'] elements: ['Ca', 'O'] counts: [53, 53] solid atom IDs: 1:106 liquid atom IDs: 107:212 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 = 13528.913300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11679.875700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 298.452310 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 19122.492400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5912.491795 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 5817.943720 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -237.409773 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 26424.846000 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 4240.748146 Converged! 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 = 49162.149800 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 38027.996700 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = 25300.584110 New scale = 1.0525000000000002 ============================== Iteration 4 Current scale = 1.0525000000000002 Pressure = 2388.625680 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 6615.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.0371236285164 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 33164.200740 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 30720.746800 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 19733.228800 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = 6278.350470 New scale = 1.0925000000000002 ============================== Iteration 5 Current scale = 1.0925000000000002 Pressure = 2924.654750 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 10814.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10818.283127882196 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 29398.729330 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 5413.996180 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 296.837268 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 10446.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10432.086390597682 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 1112.897646 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -2558.548543 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 7275.982690 New scale = 1.0825000000000002 ============================== Iteration 2 Current scale = 1.0825000000000002 Pressure = -10250.953510 Step reduced to 0.005 New scale = 1.0775000000000003 ============================== Iteration 3 Current scale = 1.0775000000000003 Pressure = 1269.902432 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: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -3250.732211 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = 7501.524510 New scale = 1.1025000000000003 ============================== Iteration 2 Current scale = 1.1025000000000003 Pressure = -5861.879357 Step reduced to 0.005 New scale = 1.0975000000000004 ============================== Iteration 3 Current scale = 1.0975000000000004 Pressure = -8874.382562 New scale = 1.0925000000000005 ============================== Iteration 4 Current scale = 1.0925000000000005 Pressure = 2428.430340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0925000000000005 ============================== Iteration 1 Current scale = 1.0925000000000005 Pressure = 6989.650740 New scale = 1.1025000000000005 ============================== Iteration 2 Current scale = 1.1025000000000005 Pressure = -11342.571750 Step reduced to 0.005 New scale = 1.0975000000000006 ============================== Iteration 3 Current scale = 1.0975000000000006 Pressure = -2703.742325 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 2597.91 K Uncertainty = 108.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.1177840183400 108.89526572881472 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 2598.1177840183400 108.89526572881472 possibilities: current fit 0 2598.1177840183400 108.89526572881472 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 -6.304797 0.128674 1000.180762 14.879881 -1138.680421 -0.00000007 down 1.910e-08 1500/1 -6.226956 0.190971 1484.416095 15.302979 275.985781 0.00000006 up 2.840e-07 2000/1 -6.155245 0.261811 2035.055875 15.635322 6268.775536 -0.00001050 down 4.790e-08 2400/1 -6.062937 0.309420 2405.118495 16.389887 -1404.494650 -0.00001382 down 2.190e-08 2400/2 -6.059064 0.314574 2445.183445 16.514260 -7925.262040 -0.00001464 down 1.680e-07 2400/3 -6.049030 0.308446 2397.552100 16.583076 -6926.545410 -0.00001328 down 1.320e-07 2400/4 -6.002984 0.312714 2430.729200 17.026993 -11412.010100 -0.00001462 down 1.080e-06 2800/1 -5.669533 0.356577 2771.675650 19.755983 15328.618420 0.00001283 up 8.890e-05 2800/2 -5.659598 0.361552 2810.346180 19.875404 11657.235735 0.00000850 up 1.020e-04 2800/3 -5.840194 0.366329 2847.476765 18.744085 -22512.050005 -0.00001218 down 5.350e-06 2800/4 -5.667518 0.360146 2799.412665 20.096141 12365.102210 0.00000314 up 1.240e-04 500/1 -6.374534 0.063262 491.733343 14.507755 -671.337779 -0.00000006 down 6.280e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/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 = 2598.56 K Uncertainty = 109.22 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ffbc020e-e8db-47ce-9af9-78d920014714/CaO/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 46 Total wall time = 8:27:42 Total seconds = 30462 Total GPU hours = 8.46 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.5604237908105 STD_LMP = 109.21858612124228 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.05567724 PBE_energy_eV_per_atom = -6.02248240 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.70124505 PBE_energy_eV_per_atom = -5.67129385 DH_LMP_raw_PBE = 0.35443219 eV/atom DH_LMP_PBE = 0.28996826 eV/atom DH_PBE = 0.28672462 eV/atom Cp_solid_PBE = 1.61159828e-04 eV/atom/K Cp_liquid_PBE = 1.61159828e-04 eV/atom/K Cp_avg_PBE = 1.61159828e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.35118855 eV/atom MT_PBE = 2569.49240056 K