[Pw_forum] Problem with the Band Structure Calculation

[Gabriele Sclauzero]

I can't tell you if your structure is the same as that of the paper, I don't know these 
kind of compounds. You have to ensure that your structure is correct, I can only say that 
it seems reasonable.
Please try to point out clearly where your problem really is, otherwise noone will be able 
to help you.

GS

潘登 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.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o