Dear Gabriele,
thank you very much for all the help.
Thanks,
Rajdeep Banerjee
(Ph. D. student)
JNCASR, Bangalore,
India
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Dear Prof. Giannozzi,
thanks for this very precious information. I'll try and see if I succeed
in a reasonable amount of time. I'll eventually report back on the results.
Kind regards,
Pietro Bonfa'
On 04/30/2014 05:01 PM, Paolo Giannozzi wrote:
> On Wed, 2014-04-30 at 11:41 +0200, Pietro Bonf
On Wed, 2014-04-30 at 11:41 +0200, Pietro Bonfa' wrote:
> So this looks like a bug in the 5.1rc1 version. I'll try to figure out
> why this happens with the help of diffs files.
this is not going to be simple, because I made extensive changes to the
implementation of DFT+U in order to speed it up
Dear Tommaso
The atom coordinates are crystal not angstrom. In addition there should be no
atoms at position 100, 010. Etc...
Hope this help
Pascal
>
> From: Tommaso Francese
> Sent: Wed Apr 30 14:15:22 CEST 2014
> To:
> Subject: [Pw_forum] atoms overl
S I?m not very sure that, for the pseudo potentials you chooses, a 30 Ry
cutoff would give you converged results.
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia,
On Wed, 2014-04-30 at 10:23 +, Vaida Arcisauskaite wrote:
> Maybe already generated UPF v1 PPs can be found somewhere on the net?
there are several links on the web site:
www.quantum-espresso.org/pseudopotentials/about/
There are also converters to the UPF format. Older QE
versions convert
1 1
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Dear Dr. Smogunov,
following your suggestion I tried with various versions of pw.x. Results:
5.0 : working
5.0.2 : working
5.0.99: not working
5.1rc1: not working
So this looks like a bug in the 5.1rc1 version. I'll try to figure out
why this happens with the help of diffs files.
Than
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
> --
> Pietro Bonfa' - PhD student
> Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
> Viale delle Scienze 7A
> 43124 Parma - Italy
>
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Dear Paolo
Many thanks for your reply.
By the way, is there any other way how to obtain UPF v.1 PPs than generating
them using ld1.x code?
Maybe already generated UPF v1 PPs can be found somewhere on the net?
Best regards, Vaida
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