[Pw_forum] Finite electric field on ZrS mono-layer

[Thomas Brumme]

Dear Sohail Ahmad,

the error clearly states what is wrong:

"Berry Phase/electric fields only for insulators!"

Thus, you need to change occupations='smearing' to occupations='fixed'. 
Well, and if your system is a metal, then you can't use the Berry phase 
approach.

Regards

Thomas

On 06/13/17 15:43, Sohail Ahmad wrote:
> Dear PWSCF users
> I am using QE 5.0.1 and
> wish to apply finite homogeneous electric field on ZrS2 monolayer
> but i am getting error as
>   Berry Phase/electric fields only for insulators!
> Input file is attached ,,,,, please comment - what change is required .
>
> &control
>   calculation = 'relax',
>   restart_mode = 'from_scratch',
>   prefix = 'ZrS',
>   pseudo_dir = '/home/sohail/pseudo',
>   outdir = './OUT',
>   lelfield =.true.,
>   gdir = 3,
>   etot_conv_thr = 1.0d-5,
>   forc_conv_thr = 1.0d-4,
>  /
>  &system
>   ibrav = 4, a = 3.75, b = 3.75, c = 15.0,
>   nat = 3, ntyp = 2,
>   ecutwfc = 75,
>   ecutrho = 300,
>   nbnd = 20,
>   nosym = .true.,
>   occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
>   /
>  &electrons
>   mixing_beta = 0.3,
>   conv_thr = 1.0d-9,
> efield_cart(1) = 0.0d0,
> efield_cart(2) = 0.0d0,
> efield_cart(3) = 0.001d0,
>  /
> &ions
> ion_dynamics = 'bfgs',
> /
> ATOMIC_SPECIES
> Zr  91.22  Zr.pbe-mt_fhi.UPF
> S   32.06  S.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS {Angstrom}
> Zr  0.000000000  0.000000000  0.000000000
> S  -0.000000018  2.113679346  1.383970000
> S   1.830500018  1.056839657 -1.383970000
> K_POINTS AUTOMATIC
> 16 16 1 0 0 0
> ---------------------------------------------------------------------
> *Sohail Ahmad*
> Department of Physics
> King Khalid University
> Abha, Saudi Arabia
> --------------------------------------------------------------------
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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