[Pw_forum] Lattice constant from hgh pp

[Thomas Brumme]

Dear Dhara,

I guess that Erbium is a rather difficult element for pseudopotentials. 
Looking at the header of the pseudopotential, I see that no relativistic 
correct has been included which could be one problem... I once tried to 
generate a pseudo for Er on my own but had a lot of problems. And trying 
to build a norm-conserving pseudo made it actually worse... Can't you 
try maybe the PAW potential from the pslibrary? Or the Wentzcovitch one 
provided on http://materialscloud.org/sssp/ ?

Regards

Thomas


On 22.11.2017 13:58, Dhara Raval 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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-- 
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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