[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield) (Gabriele Sclauzero)

2014-04-30 Thread Rajdeep Banerjee
Dear Gabriele, thank you very much for all the help. Thanks, Rajdeep Banerjee (Ph. D. student) JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140430/17fed549

[Pw_forum] DFT+U and non-collinear calculations

2014-04-30 Thread Pietro Bonfa'
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

[Pw_forum] DFT+U and non-collinear calculations

2014-04-30 Thread Paolo Giannozzi
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

[Pw_forum] atoms overlapped

2014-04-30 Thread Pascal BOULET
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

[Pw_forum] atoms overlapped

2014-04-30 Thread Giovanni Cantele
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,

[Pw_forum] UPF version 1 pseudopotentials

2014-04-30 Thread Paolo Giannozzi
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

[Pw_forum] atoms overlapped

2014-04-30 Thread Tommaso Francese
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[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)

2014-04-30 Thread Gabriele Sclauzero
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[Pw_forum] DFT+U and non-collinear calculations

2014-04-30 Thread Pietro Bonfa'
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

[Pw_forum] DFT+U and non-collinear calculations

2014-04-30 Thread Alex Smogunov
___ > > Pw_forum mailing list > > 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 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140430/0f030a06/attachment.html

[Pw_forum] UPF version 1 pseudopotentials

2014-04-30 Thread Vaida Arcisauskaite
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 From: pw_forum-bounces