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Dear Fariba,
The Kohn-Sham (please, not kohen) orbitals produced by pp.x are not
orthonormalized in general, because of the pseudo-potentials and projection
techniques (PAW). However, practically, you may safely assume they are
orthogonal and almost normalized (self-overlaps are not far from 1
Dear J?r?me,
the two output files you attached do not show large differences,
The core contribution is only for oxygen, in both cases.
What can lead to wrong/inaccurate results is the linear dependence
between GIPAW projectors (in your "not-good" calculation). Moreover,
I strongly advise to g
On Thu, 2012-08-23 at 18:34 +0200, Eduardo Ariel Menendez Proupin wrote:
> I generated the file vdW_kernel_table with version 5.0.1 and it is different
> from the file coming with the 4.3.2. Should they be different ?
they shouldn't, but apparently the kernel is given by an integral that
is nume
Hi ,
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Best Regards,
Saeedeh Ravandi
Hi ,
I am trying to see InAs band structure Hybride fucntions:
What I have done is using these pseudos; In.pbe-d-rrkjus.UPF and
As.pbe-n-van.UPF and have automatic 24x24x24 k-points in my scf calculation and
try to see band structure , what I found is not resealable. Do you have any
idea , how
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Yue-Wen Fang
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Hi Gironcoli & Fang,
Thanks for your reply.
I am facing some problem to generate the PP from the atomic code.
here is my inputs.
pseudotype=1
&input
title='Na', zed=11.0, rel=1,
config='[Ne] 3s1 3p0 3d-2', iswitch=3,
dft='PBE'
/
&inputp
pseudotype=1,
file_pseudopw='Na.pbe-tm.UPF',
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Hi Dear all
In calculation of Van der waals interaction , Which kind of
pseudopotential is better (GGA or LDA)?
Bani Adam
Faculty of Science
Egypt
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