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: [email protected]
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