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scf convergence problem in GaFeO3
Date: 2018/04/23 01:33
Name: reza   <e_majidinia@yahoo.com>

Hello Dear.
I am working on GaFeO3 doped with transition metals.but I have encountered with scf convergence problem in my calculation.please give me some suggestion to improve my calculation. the input file is given below. thanks alot.
#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name GFO
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 2 # default=1 (1-3)

#
# restart using a restart file, *.rst
#

scf.restart on # on|off,default=off

#
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
Ga Ga7.0-s1p1d1 Ga_CA13
Fe Fe6.0S-s1p1d1 Fe_CA13S
O O5.0-s1p1 O_CA13
Definition.of.Atomic.Species>


#
# Atoms
#

Atoms.Number 40
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Ga 1.335592 9.381600 0.908711 6.5 6.5
2 Ga 7.398908 4.690800 4.167889 6.5 6.5
3 Ga 3.031658 9.381600 3.447011 6.5 6.5
4 Ga 5.702842 4.690800 1.629588 6.5 6.5
5 Ga 1.388960 2.853226 4.134687 6.5 6.5
6 Ga 7.345540 7.544026 0.941912 6.5 6.5
7 Ga 2.978290 2.853226 1.596388 6.5 6.5
8 Ga 5.756210 7.544026 3.480212 6.5 6.5
9 Fe 1.336291 5.448740 1.030093 8 6
10 Fe 7.398209 0.757940 4.046507 8 6
11 Fe 3.030959 5.448740 3.568393 8 6
12 Fe 5.703541 0.757940 1.508207 8 6
13 Fe 0.279242 7.496555 3.403860 6 8
14 Fe 8.455257 2.805755 1.672740 6 8
15 Fe 4.088008 7.496555 0.865561 6 8
16 Fe 4.646492 2.805755 4.211040 6 8
17 O 2.805521 4.000127 4.987760 3 3
18 O 5.928978 8.690928 0.088840 3 3
19 O 1.561728 4.000127 2.449460 3 3
20 O 7.172771 8.690928 2.627141 3 3
21 O 8.639730 4.054446 2.620693 3 3
22 O 0.094769 8.745247 2.455907 3 3
23 O 4.462019 4.054446 0.082393 3 3
24 O 4.272481 8.745247 4.994207 3 3
25 O 8.710917 1.856994 3.367360 3 3
26 O 0.023583 6.547794 1.709241 3 3
27 O 4.390833 1.856994 0.829060 3 3
28 O 4.343667 6.547794 4.247540 3 3
29 O 1.398830 1.869190 0.737275 3 3
30 O 7.335670 6.559990 4.339325 3 3
31 O 2.968420 1.869190 3.275575 3 3
32 O 5.766080 6.559990 1.801025 3 3
33 O 1.388873 6.238013 4.282163 3 3
34 O 7.345627 1.547213 0.794437 3 3
35 O 2.978377 6.238013 1.743862 3 3
36 O 5.756123 1.547213 3.332737 3 3
37 O 1.420230 8.874337 2.660849 3 3
38 O 7.314270 4.183537 2.415751 3 3
39 O 2.947021 8.874337 0.122549 3 3
40 O 5.787479 4.183537 4.954051 3 3
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
8.7345 0.0000 0.0000
0.0000 9.3816 0.0000
0.0000 0.0000 5.0766
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 400 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 12 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.40 # default=0.40
scf.kerker.factor 1 # default=1
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)

#
# Band dispersion
#


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

Band.Nkpath 5
<Band.kpath
25 0.0000000000 0.0000000000 0.0000000000 0.6199859200 0.0000000000 0.0000000000 g x
25 0.6199859200 0.0000000000 0.0000000000 0.6199859200 0.3603033103 0.0000000000 X S
25 0.6199859200 0.3603033103 0.0000000000 0.0000000000 0.0000000000 0.0000000000 S g
25 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.3353392952 g Z
25 0.0000000000 0.0000000000 0.3353392952 0.6199859200 0.3603033103 0.3353392952 Z R
Band.kpath>

#
# MO output
#

MO.fileout off # on|off
num.HOMOs 3 # default=1
num.LUMOs 3 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>

#
# DOS and PDOS
#

Dos.fileout on # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 7 7 12 # default = Kgrid1 Kgrid2 Kgrid3
Voronoi.charge off # on|off, default = off


#
# output Hamiltonian and overlap
#

HS.fileout on # on|off, default=off
e
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