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Higher Bond length of Arsenous acid
Date: 2019/07/13 16:12
Name: Lovleen Kaur   <lovleenkaurkkr@gmail.com>

Dear Developers
Hello,
I am optimizing the structure of Arsenous acid. I am getting a bond length (As-O) of 1.8454, 1.8457 and 1.8721 which is quite high in comparison to literature which is 1.82A and 1.84A. These values of bond length are with following PAO's As9.0-s2p2d2f1, O6.0-s2p2d1 and H6.0-s2p1 the input file for this calculation is as ..

I have also tried with PAO As-7.0 and As11.0-s2p2d2f1 for arsenic and O7.0-s2p2d1 still the results are not likely with the reported literature.
Please guide how can i reduce this bond length to required bond length to required length.

System.CurrrentDirectory ./
System.Name as
DATA.PATH ../../../../../../../../DFT_DATA13
level.of.stdout 1
level.of.fileout 1

Species.Number 3
<Definition.of.Atomic.Species
H H6.0-s2p1 H_PBE13
As As9.0-s2p2d2f1 As_PBE13
O O6.0-s2p2d1 O_PBE13
Definition.of.Atomic.Species>

Atoms.Number 7
Atoms.SpeciesAndCoordinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 As -0.06241700 0.03192000 -0.43117500 7.5 7.5
2 O -1.56916200 0.33927500 0.54656000 3.0 3.0
3 H -1.40508400 0.02386800 1.46500100 0.5 0.5
4 O 0.47272000 -1.51669800 0.37303700 3.0 3.0
5 H 1.29607900 -1.29543700 0.86552500 0.5 0.5
6 O 1.20771500 0.96899300 0.54278600 3.0 3.0
7 H 1.27858300 1.88563700 0.19919500 0.5 0.5
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
21.68805 0.00270 -0.00015
0.00194 30.23267 0.00024
-0.00011 0.00024 29.97246
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization on
scf.ElectronicTemperature 300.0
scf.energycutoff 250.0
scf.maxIter 100
scf.EigenvalueSolver Cluster
scf.Kgrid 1 1 1
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.05
scf.Min.Mixing.Weight 0.01
scf.Max.Mixing.Weight 0.30
scf.Mixing.History 25
scf.Mixing.StartPulay 15
scf.criterion 1.0e-7

#
# vdW
#

scf.dftD onDFT.scale8 0.7875
DFTD.a1 0.4289
DFT.a2 4.4407



#
# MD or Geometry Optimization
#

MD.Type Opt # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 10 # default=5
#MD.Opt.EveryDIIS 10000 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)

version.dftD 3
DFTD3.damp bj
DFTD.IntDirection 0 0 0
DFT.scale6 1.0


Best regards,
Lovleen Kaur
e
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