[Pw_forum] Lattice constant from hgh pp

[Saif Ullah]

One quick question. Did you already optimize the structure using relax
or vc-relax?

Regards
Saif
Department of physics, UFJF, Brazil

On Wed, Nov 22, 2017 at 10:58 AM, Dhara Raval <ravaldhara1994 at gmail.com>
wrote:

> Dear all,
>
>              my name is  Dhara i'm M.Phil student from gujarat university
> ,India and working with qe-6.1. I already optimized ecut and K-point for my
> system ErCu. The lattice constant that i get 4.595 a.u. which is very low
> compare to experimental value  6.481760 a.u. why that happaning ????
>
>
> my input script as under,
>
>
>  &control
>     calculation = 'scf'
>     prefix='ErCu'
>     pseudo_dir = '$PSEUDO_DIR/'
>     outdir= '$TMP_DIR/'
>
>  /
>  &system
>     ibrav= 1
>     celldm(1)= $e
>     nat= 2
>     ntyp= 2
>     ecutwfc = 370
>     occupations= 'smearing'
>     smearing= 'Gauss'
>     degauss= 0.02
>
>  /
>  &electrons
>
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
> Er 167.259  Er.pz-sp-hgh.UPF
> Cu 63.55    Cu.pz-hgh.UPF
>
> ATOMIC_POSITIONS {crystal}
> Er 0.00 0.00 0.00
> Cu 0.50 0.50 0.50
>
> K_POINTS {automatic}
> 12 12 12 1 1 1
>
>
>
> please kindly reply me as soon as possible
>
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