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convergence-graphene sheet
Date: 2017/02/23 16:26
Name: Deniz   <deniz.yildizi23@yahoo.com>

Dear all
I am new in this field. I have problem with convergence in the graphene system with 32 atom, and it gives very high value of Uele (-2777860!) .
I have try to change the parameters , but it still can not be converge. How can I solve this problem?

Thanks for any help in advance

# SCF or Electronic System

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300 # default=300 (K)
scf.energycutoff 180 # default=150 (Ry)
scf.ma.Iteration 400
scf.maxIter 800 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 11 11 1 # means n1 x n2 x n3
scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
#scf.Kerker.factor 3.0
#scf.lapack.dste dstevx
scf.Init.Mixing.Weight 0.1 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.70 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 10 # default=6
#scf.Mixing.EveryPulay 1
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
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Re: convergence-graphene sheet ( No.1 )
Date: 2017/02/23 18:48
Name: Artem Pulkin

> #scf.Kerker.factor 3.0 < uncomment and increase up to 20, for example.
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Re: convergence-graphene sheet ( No.2 )
Date: 2017/03/02 14:44
Name: T. Ozaki

Hi,

The "very high value of Uele (-2777860!)" implies that your structure is unphysical.
Could you post your input file?

Regards,

TO
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Re: convergence-graphene sheet ( No.3 )
Date: 2017/03/02 15:50
Name: Deniz  <deniz.yildizi23@yahoo.com>

Thank you for your reply and guidance

I used the following input file

Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2 C_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 32
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.00000000 0.00000000 0.48998000 2.00 2.00
2 C 0.00000000 0.25000000 0.48998000 2.00 2.00
3 C 0.00000000 0.50000000 0.48998000 2.00 2.00
4 C 0.00000000 0.75000000 0.48998000 2.00 2.00
5 C 0.25000000 0.00000000 0.48998000 2.00 2.00
6 C 0.25000000 0.25000000 0.48998000 2.00 2.00
7 C 0.25000000 0.50000000 0.48998000 2.00 2.00
8 C 0.25000000 0.75000000 0.48998000 2.00 2.00
9 C 0.50000000 0.00000000 0.48998000 2.00 2.00
10 C 0.50000000 0.25000000 0.48998000 2.00 2.00
11 C 0.50000000 0.50000000 0.48998000 2.00 2.00
12 C 0.50000000 0.75000000 0.48998000 2.00 2.00
13 C 0.75000000 0.00000000 0.48998000 2.00 2.00
14 C 0.75000000 0.25000000 0.48998000 2.00 2.00
15 C 0.75000000 0.50000000 0.48998000 2.00 2.00
16 C 0.75000000 0.75000000 0.48998000 2.00 2.00
17 C 0.08333000 0.16667000 0.48998000 2.00 2.00
18 C 0.08333000 0.41667000 0.48998000 2.00 2.00
19 C 0.08333000 0.66667000 0.48998000 2.00 2.00
20 C 0.08333000 0.91667000 0.48998000 2.00 2.00
21 C 0.33333000 0.16667000 0.48998000 2.00 2.00
22 C 0.33333000 0.41667000 0.48998000 2.00 2.00
23 C 0.33333000 0.66667000 0.48998000 2.00 2.00
24 C 0.33333000 0.91667000 0.48998000 2.00 2.00
25 C 0.58333000 0.16667000 0.48998000 2.00 2.00
26 C 0.58333000 0.41667000 0.48998000 2.00 2.00
27 C 0.58333000 0.66667000 0.48998000 2.00 2.00
28 C 0.58333000 0.91667000 0.48998000 2.00 2.00
29 C 0.83333000 0.16667000 0.48998000 2.00 2.00
30 C 0.83333000 0.41667000 0.48998000 2.00 2.00
31 C 0.83333000 0.66667000 0.48998000 2.00 2.00
32 C 0.83333000 0.91667000 0.48998000 2.00 2.00
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
8.52584690 4.92240000 0.00000000
8.52584690 -4.92240000 0.00000000
0.00000000 0.00000000 20.0000000
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 400 # default=300 (K)
scf.energycutoff 180 # default=150 (Ry)
scf.ma.Iteration 400
scf.maxIter 2000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 8 8 1 # means n1 x n2 x n3
scf.Mixing.Type Kerker # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Kerker.factor 25
scf.lapack.dste dstevx
scf.Init.Mixing.Weight 0.1 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.90 # default=0.40
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.Mixing.EveryPulay 1
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#
MD.initial.Maxstep 0.002
MD.Type Nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 100 # default=1
MD.TimeStep 0.1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-7 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS.History 7
MD.Opt.StartDIIS 10
#

Band.dispersion on # on|off, default=off

Band.Nkpath 3
<Band.kpath
60 0.5 0.5 0.0 0.0 0.0 0.0 M G
60 0.0 0.0 0.0 0.3333 0.6667 0.0 G k
60 0.3333 0.6667 0.0 0.5 0.5 0.0 k M
Band.kpath>

#
# DOS and PDOS
#

Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 11 11 1 # default = Kgrid1 Kgrid2 Kgrid3
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Re: convergence-graphene sheet ( No.4 )
Date: 2017/03/02 21:43
Name: T. Ozaki

Hi,

At a glance, the keyword should be
Atoms.SpeciesAndCoordinates.Unit FRAC

Even I changed the keyword just like above, I noticed that
the structure is incorrect, while you might have tried to
construct graphene structure.

The input file of OpenMX can be easily visualized by drag and drop
into http://www.openmx-square.org/viewer/index.html

In addition, after submitting a job, you can immediately obtain
a cif file for which many software including OpenMX Viewer are
available for the visualization.

Providing proper crystal and molecular structures you intend is
one of the most crucial steps for reliable calculations.
Thus, please carefully check your structure before job submission.

Regards,

TO

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