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convergence for ESM calculation with on4 in HfO2 Date: 2019/05/18 06:42 Name: Z Jiang Hi all, I am trying to reproduce the results in the following paper: Local dielectric permittivity of HfO2 based slabs and stacks: A first principles study APPLIED PHYSICS LETTERS 91, 242906 2007 However, I cannot get converged results. Just want to know if anyone could give some suggestions? OUTPUT: <DFT> Mixing_weight= 0.010000000000 <DFT> Uele = -nan dUele = nan <DFT> NormRD = nan Criterion = 0.000000100000 ******************* MD= 1 SCF= 3 ******************* *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -348.367251613800 SCF= 2 NormRD= nan Uele= -nan SCF= 3 NormRD= nan Uele= -nan INPUT: System.CurrrentDirectory ./ # default=./ System.Name mHfO2_esm_E0.0_bs level.of.stdout 2 # default=1 (1-3) level.of.fileout 2 # default=1 (0-2) DATA.PATH ./openmx3.8/DFT_DATA13 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Hf Hf9.0-s3p2d2f1 Hf_PBE13 O O6.0-s3p3d2 O_PBE13 Definition.of.Atomic.Species> Atoms.Number 44 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Hf 30.02152000000000 0.00000000000000 5.07557000000000 6 6 2 Hf 30.02152000000000 2.53778000000000 2.53778000000000 6 6 3 Hf 32.43030000000000 2.53778000000000 0.00000000000000 6 6 4 Hf 32.43030000000000 5.07557000000000 2.53778000000000 6 6 5 O 31.09961000000000 1.26889000000000 1.26889000000000 3 3 6 O 33.71069000000000 3.80668000000000 3.80668000000000 3 3 7 O 33.71069000000000 1.26889000000000 1.26889000000000 3 3 8 O 31.09961000000000 3.80668000000000 3.80668000000000 3 3 9 O 33.71069000000000 3.80668000000000 1.26889000000000 3 3 10 O 31.09961000000000 1.26889000000000 3.80668000000000 3 3 11 O 31.09961000000000 3.80668000000000 1.26889000000000 3 3 12 O 33.71069000000000 1.26889000000000 3.80668000000000 3 3 13 Hf 35.00262000000000 0.00000000000000 5.07557000000000 6 6 14 Hf 35.00262000000000 2.53778000000000 2.53778000000000 6 6 15 Hf 37.58985000000000 2.53778000000000 5.07557000000000 6 6 16 Hf 37.58985000000000 0.00000000000000 2.53778000000000 6 6 17 O 36.29617000000000 1.26889000000000 1.26889000000000 3 3 18 O 38.88224000000000 3.80668000000000 3.80668000000000 3 3 19 O 38.88224000000000 1.26889000000000 1.26889000000000 3 3 20 O 36.29617000000000 3.80668000000000 3.80668000000000 3 3 21 O 38.88224000000000 3.80668000000000 1.26889000000000 3 3 22 O 36.29617000000000 1.26889000000000 3.80668000000000 3 3 23 O 36.29617000000000 3.80668000000000 1.26889000000000 3 3 24 O 38.88224000000000 1.26889000000000 3.80668000000000 3 3 25 Hf 40.17464000000000 5.07557000000000 5.07557000000000 6 6 26 Hf 40.17464000000000 2.53778000000000 2.53778000000000 6 6 27 Hf 42.76186000000000 2.53778000000000 5.07557000000000 6 6 28 Hf 42.76186000000000 5.07557000000000 2.53778000000000 6 6 29 O 41.46832000000000 1.26889000000000 1.26889000000000 3 3 30 O 44.05379000000000 3.80668000000000 3.80668000000000 3 3 31 O 44.05379000000000 1.26889000000000 1.26889000000000 3 3 32 O 41.46832000000000 3.80668000000000 3.80668000000000 3 3 33 O 44.05379000000000 3.80668000000000 1.26889000000000 3 3 34 O 41.46832000000000 1.26889000000000 3.80668000000000 3 3 35 O 41.46832000000000 3.80668000000000 1.26889000000000 3 3 36 O 44.05379000000000 1.26889000000000 3.80668000000000 3 3 37 Hf 45.33419000000000 0.00000000000000 0.00000000000000 6 6 38 Hf 45.33419000000000 2.53778000000000 2.53778000000000 6 6 39 Hf 47.74297000000000 2.53778000000000 0.00000000000000 6 6 40 Hf 47.74297000000000 5.07557000000000 2.53778000000000 6 6 41 O 46.66488000000000 1.26889000000000 1.26889000000000 3 3 42 O 46.66488000000000 3.80668000000000 3.80668000000000 3 3 43 O 46.66488000000000 1.26889000000000 3.80668000000000 3 3 44 O 46.66488000000000 3.80668000000000 1.26889000000000 3 3 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU <Atoms.UnitVectors 151.178079086313858 0.000000000000000 0.000000000000000 0.000000000000000 9.591436535851527 0.000000000000000 0.000000000000000 0.000000000000000 9.591436535851527 Atoms.UnitVectors> ESM.switch on4 ESM.potential.diff 0 # up to 0.5eV ESM.buffer.range 5 scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 500.0 # default=300 (K) scf.energycutoff 350.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 1 11 11 # means n1 x n2 x n3 scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.01 # default=0.30 scf.Min.Mixing.Weight 0.0001 # default=0.001 scf.Max.Mixing.Weight 0.3 # default=0.40 scf.Mixing.History 50 # default=5 scf.Mixing.EveryPulay 1 scf.Mixing.StartPulay 30 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) MD.Type nomd # Opt|EF|BFGS|RF|DIIS MD.Opt.DIIS.History 6 # default=3 MD.Opt.StartDIIS 7 # default=5 MD.Opt.EveryDIIS 6 # default=10 MD.maxIter 200 # MD.Opt.criterion 1.0e-3 # default=1.0e-4 (a.u.) Best, Jiang

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