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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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