[Pw_forum] Problem with the Band Structure Calculation

[lan haiping]

Hi,
To my knowledge, most of bandstructure works just gave symbols of high
symmetry points along k-path. If so, i think
the problem is mostly due to inconsistent settings for high symmetry points
between you assigned to k-path and that paper's.
You can check your K-path with xcrysden->Tools .

regards.

On Fri, Mar 6, 2009 at 12:34 AM, 潘登 <panda.deng.pan at gmail.com> wrote:

> The structure in paper have the sysmmetry of the space group
> I4/mmm(139) with Ba 2a(0 0 0) Ni 4d (0.5 0 0.25) As (0 0 0.3476).
> and my input are:
>
>
>  &control
>    calculation = 'scf'
>    restart_mode='from_scratch'
>    prefix='BaNiAs',
>    pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
>    outdir='/disk2/xgwan/tmp/'
>  /
>  &system
>    ibrav=6,
>    celldm(1)=7.7702,
>    celldm(3)=2.806,
>    nat=10,
>    ntyp=3,
>    ecutwfc = 40.0,
>    ecutrho = 400.0,
>    occupations= 'tetrahedra'
>  /
>  &electrons
>    diagonalization = 'cg'
>    mixing_beta = 0.7
>    conv_thr =  1.0d-6
>  /
> ATOMIC_SPECIES
>  Ba 137.327 Ba.pbe-nsp-van.UPF
>  Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
>  As 74.9216 As.pbe-n-van.UPF
> ATOMIC_POSITIONS crystal
>  Ba 0.0000 0.0000  0.0000
>  Ba 0.5000 0.5000  0.5000
>  Ni 0.0       0.5        0.25
>  Ni 0.5       0.0        0.75
>  Ni 0.5       0.0        0.25
>  Ni 0.0       0.5        0.75
>  As 0.0000 0.0000  0.3476
>  As 0.0000 0.0000  0.6524
>  As 0.5000 0.5000  0.8476
>  As 0.5000 0.5000  0.1524
> K_POINTS {automatic}
>  8 8 8 0 0 0
>
>
> Could you tell the structure I inputed are the same of that is in the
> paper.I compare with XCryden to Wien2k input of this structure,it
> seems the same.
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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