======================================================================================================= 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: -2.1387339999999995 -6.5248230000000005 8.8321559999999995 -4.3664310000000004 8.8681479999999997 4.5258560000000001 -10.838013000000000 -2.2099760000000002 -4.4678780000000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.187 10.872 11.929 86.683 90.799 94.032 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -2.0500890108437208E-002 -3.3686896177305012E-002 -7.4650449444234435E-002 -4.7452777072599941E-002 7.2867057670258639E-002 -1.9992604896360171E-002 7.3202180536400055E-002 4.5673711336208032E-002 -3.2846528367405273E-002 In SUPER-cell, number of atoms: 68 68 total: 136 POSCAR_STRCT atoms = 136 Accepted radius = 11 with 136 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps ['Fe', 'O'] elements: ['Fe', 'O'] counts: [68, 68] 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 = 19695.736600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27513.292000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4350.887010 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 = 15625.647700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -28649.083800 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -7680.100310 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 15625.647700 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 3393.601663 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 = 31447.544100 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -8369.988920 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 10286.419330 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = 842.095450 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 35374.096900 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 4634.956303 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/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 = 6629.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.3667576118714 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 57545.101100 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 39498.811085 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 21827.251050 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = 25573.254000 New scale = 1.0650000000000004 ============================== Iteration 5 Current scale = 1.0650000000000004 Pressure = 10991.791290 New scale = 1.0750000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/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 = 10821.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10803.075627282042 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 29567.781750 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 10691.831610 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -8668.032782 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -398.894360 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10848.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10838.771336546504 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 9044.418500 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -10224.416576 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -3721.499330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -11333.844065 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = -518.722661 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -1825.987040 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -8929.017440 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 2894.347650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 8944.970280 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -14434.401070 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 1737.576670 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps ['Fe', 'O'] elements: ['Fe', 'O'] counts: [68, 68] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 1 | 2 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2390.75 K Uncertainty = 9755.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2390.7505294784000 9756.6817142905402 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 1 2 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 2697.643080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -2711.307763 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = 8230.202580 New scale = 1.0850000000000004 ============================== Iteration 2 Current scale = 1.0850000000000004 Pressure = 3727.445520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = 9360.047000 New scale = 1.0950000000000004 ============================== Iteration 2 Current scale = 1.0950000000000004 Pressure = 7512.588600 New scale = 1.1050000000000004 ============================== Iteration 3 Current scale = 1.1050000000000004 Pressure = -4693.857700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.1050000000000004 ============================== Iteration 1 Current scale = 1.1050000000000004 Pressure = -3225.061280 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.66 K Uncertainty = 112.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2319.1088347058094 112.07676024186785 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2319.1088347058094 112.07676024186785 possibilities: current fit 0 2319.1088347058094 112.07676024186785 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 -6.493546 0.130511 1013.406002 11.270810 1116.271290 -0.00000077 down 4.580e-08 1500/1 -6.417755 0.193401 1501.736485 11.502855 -207.302278 -0.00000027 down 3.250e-08 2000/1 -6.304403 0.258339 2005.973435 12.130347 -12252.609965 0.00000006 up 3.320e-07 2000/2 -6.315825 0.258100 2004.113740 11.992000 -3605.024823 -0.00000287 down 5.740e-08 2000/3 -6.295326 0.260047 2019.233930 12.129070 -4599.875101 0.00000162 up 2.490e-07 2000/4 -6.313431 0.258993 2011.049195 12.053555 -8439.106250 -0.00000085 down 1.250e-08 2400/1 -6.146040 0.304248 2362.451435 12.905253 26116.861230 0.00001312 up 9.520e-06 2400/2 -6.201158 0.309306 2401.722925 12.600043 5388.985690 0.00000653 up 4.870e-07 2400/3 -6.094831 0.301904 2344.249755 13.198311 52015.395300 0.00002064 up 6.250e-05 2400/4 -6.100888 0.305202 2369.860130 13.178853 51245.969150 0.00002164 up 6.220e-05 2800/1 -5.988769 0.358524 2783.893740 15.305079 19875.572610 0.00000223 up 1.020e-04 2800/2 -5.978094 0.356767 2770.256255 15.519524 10782.862410 0.00000724 up 1.200e-04 2800/3 -5.976066 0.358093 2780.553250 15.863273 9351.328840 0.00000172 up 1.250e-04 2800/4 -5.972938 0.360274 2797.482875 15.835621 10302.440995 0.00000328 up 1.490e-04 500/1 -6.556239 0.063664 494.345694 11.129074 933.301717 0.00000009 up 7.080e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.64 K Uncertainty = 112.32 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 54 Total wall time = 48:10:51 Total seconds = 173451 Total GPU hours = 48.18 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2318.6398008007486 STD_LMP = 112.31580331641067 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.28516816 PBE_energy_eV_per_atom = -6.68759784 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.10183775 PBE_energy_eV_per_atom = -6.77106984 DH_LMP_raw_PBE = 0.18333042 eV/atom DH_LMP_PBE = 0.09918368 eV/atom DH_PBE = -0.16761875 eV/atom Cp_solid_PBE = 1.91803468e-04 eV/atom/K Cp_liquid_PBE = 3.34113664e-04 eV/atom/K Cp_avg_PBE = 2.62958566e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = -0.08347200 eV/atom MT_PBE = -3918.46231094 K