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<p>Dear Dhara,<br>
<br>
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
<a class="moz-txt-link-freetext" href="http://materialscloud.org/sssp/">http://materialscloud.org/sssp/</a> ?<br>
<br>
Regards<br>
<br>
Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 22.11.2017 13:58, Dhara Raval wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGbv-n-ukChr5hVcuYgSxH+ckWjszX0NpiigFsQ4QDX-gyyF7A@mail.gmail.com">
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<div>
<div>
<div>Dear all,<br>
<br>
</div>
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 ????<br>
<br>
<br>
</div>
my input script as under,<br>
<br>
<br>
&control<br>
calculation = 'scf'<br>
prefix='ErCu'<br>
pseudo_dir = '$PSEUDO_DIR/'<br>
outdir= '$TMP_DIR/' <br>
<br>
/<br>
&system<br>
ibrav= 1<br>
celldm(1)= $e<br>
nat= 2<br>
ntyp= 2<br>
ecutwfc = 370<br>
occupations= 'smearing' <br>
smearing= 'Gauss'<br>
degauss= 0.02<br>
<br>
/<br>
&electrons <br>
<br>
mixing_beta = 0.7 <br>
/<br>
ATOMIC_SPECIES<br>
Er 167.259 Er.pz-sp-hgh.UPF<br>
Cu 63.55 Cu.pz-hgh.UPF<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Er 0.00 0.00 0.00 <br>
Cu 0.50 0.50 0.50<br>
<br>
K_POINTS {automatic}<br>
12 12 12 1 1 1<br>
<br>
<br>
<br>
</div>
please kindly reply me as soon as possible<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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