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Convergence problem in scf using Hubbard
Date: 2018/02/04 19:17
Name: Mohammad   <mohammad.nakhaee.1@gmail.com>

I am about calculating the band-structure of a graphene nano-ribbon with a magnetic impurity such as Fe, Co and etc., but I have a difficulty in scf convergence. I set the Hubbard value U=2.4 eV for Fe atoms (d orbital) that I have found that from an article. Any help is appreciated. Here is my input file




#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name sys
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)
DATA.PATH /DFT_DATA13

#
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
C C6.0-s3p3 C_PBE13
H H5.0-s3p3 H_PBE13
Fe Fe8.0S-s3p3d1 Fe_PBE13S
Definition.of.Atomic.Species>

<Hubbard.U.values # eV
C 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 3p 0.0
H 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 3p 0.0
Fe 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 3p 0.0 1d 2.4
Hubbard.U.values>

#
# Atoms
#

Atoms.Number 65
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 3.1049171 23.9083939 9.9999000 2.00000 2.00000 off
2 C 1.8669251 26.0665939 9.9999000 2.00000 2.00000 off
3 C 3.1032341 28.2151939 9.9999000 2.00000 2.00000 off
4 C 1.8652181 30.3619939 9.9999000 2.00000 2.00000 off
5 C 3.1016011 32.5075939 9.9999000 2.00000 2.00000 off
6 C 1.8635101 34.6537949 9.9999000 2.00000 2.00000 off
7 C 3.0999681 36.7873929 9.9999000 2.00000 2.00000 off
8 C 1.8678651 23.2237939 9.9999000 2.00000 2.00000 off
9 C 3.1042981 25.3573939 9.9999000 2.00000 2.00000 off
10 C 1.8662321 27.5035939 9.9999000 2.00000 2.00000 off
11 C 3.1026161 29.6491939 9.9999000 2.00000 2.00000 off
12 C 1.8645991 31.7953929 9.9999000 2.00000 2.00000 off
13 C 3.1009091 33.9445939 9.9999000 2.00000 2.00000 off
14 C 1.8629171 36.1021949 9.9999000 2.00000 2.00000 off
15 H 1.8686821 22.1263939 9.9999000 0.50000 0.50000 off
16 H 3.0991521 37.8841929 9.9999000 0.50000 0.50000 off
17 C 4.3422651 23.2237939 9.9999000 2.00000 2.00000 off
18 C 4.3406321 27.5035939 9.9999000 2.00000 2.00000 off
19 C 4.3389991 31.7953929 9.9999000 2.00000 2.00000 off
20 C 4.3373171 36.1021949 9.9999000 2.00000 2.00000 off
21 C 4.3413251 26.0665939 9.9999000 2.00000 2.00000 off
22 C 4.3396181 30.3619939 9.9999000 2.00000 2.00000 off
23 C 4.3379101 34.6537949 9.9999000 2.00000 2.00000 off
24 C 5.5793171 23.9083939 9.9999000 2.00000 2.00000 off
25 H 4.3430821 22.1263939 9.9999000 0.50000 0.50000 off
26 C 5.5776341 28.2151939 9.9999000 2.00000 2.00000 off
27 C 5.5760011 32.5075939 9.9999000 2.00000 2.00000 off
28 C 5.5743681 36.7873929 9.9999000 2.00000 2.00000 off
29 C 5.5786981 25.3573939 9.9999000 2.00000 2.00000 off
30 C 5.5770161 29.6491939 9.9999000 2.00000 2.00000 off
31 C 5.5753091 33.9445939 9.9999000 2.00000 2.00000 off
32 C 6.8166661 23.2237939 9.9999000 2.00000 2.00000 off
33 C 6.8150331 27.5035939 9.9999000 2.00000 2.00000 off
34 C 6.8133991 31.7953929 9.9999000 2.00000 2.00000 off
35 H 5.5735521 37.8841929 9.9999000 0.50000 0.50000 off
36 C 6.8117171 36.1021949 9.9999000 2.00000 2.00000 off
37 C 6.8157251 26.0665939 9.9999000 2.00000 2.00000 off
38 C 6.8140181 30.3619939 9.9999000 2.00000 2.00000 off
39 C 6.8123101 34.6537949 9.9999000 2.00000 2.00000 off
40 C 8.0537171 23.9083939 9.9999000 2.00000 2.00000 off
41 H 6.8174821 22.1263939 9.9999000 0.50000 0.50000 off
42 C 8.0520341 28.2151939 9.9999000 2.00000 2.00000 off
43 C 8.0504011 32.5075939 9.9999000 2.00000 2.00000 off
44 C 8.0487681 36.7873929 9.9999000 2.00000 2.00000 off
45 C 8.0530981 25.3573939 9.9999000 2.00000 2.00000 off
46 C 8.0514151 29.6491939 9.9999000 2.00000 2.00000 off
47 C 8.0497081 33.9445939 9.9999000 2.00000 2.00000 off
48 C 9.2910651 23.2237939 9.9999000 2.00000 2.00000 off
49 C 9.2894331 27.5035939 9.9999000 2.00000 2.00000 off
50 C 9.2877991 31.7953929 9.9999000 2.00000 2.00000 off
51 H 8.0479521 37.8841929 9.9999000 0.50000 0.50000 off
52 C 9.2861171 36.1021949 9.9999000 2.00000 2.00000 off
53 C 9.2901251 26.0665939 9.9999000 2.00000 2.00000 off
54 C 9.2884181 30.3619939 9.9999000 2.00000 2.00000 off
55 C 9.2867111 34.6537949 9.9999000 2.00000 2.00000 off
56 C 10.5281171 23.9083939 9.9999000 2.00000 2.00000 off
57 H 9.2918831 22.1263939 9.9999000 0.50000 0.50000 off
58 C 10.5264351 28.2151939 9.9999000 2.00000 2.00000 off
59 C 10.5248011 32.5075939 9.9999000 2.00000 2.00000 off
60 C 10.5231681 36.7873929 9.9999000 2.00000 2.00000 off
61 C 10.5274981 25.3573939 9.9999000 2.00000 2.00000 off
62 C 10.5258161 29.6491939 9.9999000 2.00000 2.00000 off
63 C 10.5241091 33.9445939 9.9999000 2.00000 2.00000 off
64 H 10.5223511 37.8841929 9.9999000 0.50000 0.50000 off
65 Fe 5.5770161 29.6491939 11.8638557 9.00000 5.00000 on
Atoms.SpeciesAndCoordinates>



Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
12.372000 0.00000 0.00000
0.00000 60.0000 0.00000
0.00000 0.00000 30.0000
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.SpinOrbit.Coupling Off # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 370.00 # default=150 (Ry)
scf.maxIter 500 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 45 1 1 # means 4x4x4
scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.05 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.07 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 8 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
scf.Hubbard.U on # On|Off , default=off
scf.ProExpn.VNA off # on|off, default = on
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.partialCoreCorrection On # On|Off

Band.dispersion on # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 2
<Band.kpath
50 -0.5000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 X G
50 0.0000000000000 0.0000000000000 0.0000000000000 0.5000000000000 0.0000000000000 0.0000000000000 G X
Band.kpath>

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Re: Convergence problem in scf using Hubbard ( No.1 )
Date: 2018/02/23 18:50
Name: T. Ozaki

Hi,

By dropping your input file to OpenMX Viewer, it was confirmed that
your setting for the lattice vector of a-axis seems to be wrong.
The structure is not ribbon but a rather molecule with dangling bonds.
This would be the reason why the SCF convergence is difficult.

Regards,

TO
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