[Pw_forum] vc-relax

2012-03-21 Thread Paolo Giannozzi
On Mar 21, 2012, at 11:48 , tfcao at theory.issp.ac.cn wrote: > Thank you very much, I will try in it again in the recent version. >> You are using a rather old version of the code (4.1.1). I am >> not sure if the implementation of constraints was correct >> at that time actually it does not

[Pw_forum] Fwd: phonon dos

2012-03-21 Thread bhabya sahoo
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[Pw_forum] Rydberg to KJ/mole

2012-03-21 Thread Paolo Giannozzi
On Mar 21, 2012, at 17:05 , Alex Kutana wrote: > There is a search function for the pw_forum, although It's well hidden there are two search functions, both linked and well visible in the "Contacts" page of the QE web site. About the original qeustion: QE calculates total energies per unit

[Pw_forum] About DFPT

2012-03-21 Thread Caloma Trumica
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120321/8f2ec076/attachment.htm

[Pw_forum] Rydberg to KJ/mole - polymorphs

2012-03-21 Thread Guntram Schmidt
Thanks for the fast reply! This leaves me to the problem of the interpretation of the results. Has anyone experience with the calculation of polymorphic molecular crystals? My energy differences of 120 and 240 kJ/mole are far too high for polymorphs (see ?ref [1]). Am I mistaken to equalize

[Pw_forum] Rydberg to KJ/mole

2012-03-21 Thread Tone Kokalj
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[Pw_forum] Rydberg to KJ/mole

2012-03-21 Thread Guntram Schmidt
Hello together, I'm sure, this question has been already asked - but lacking a search function for the pw_forum and not having found something using google, I'm urged to ask this question to the list: How do I convert the output of pwscf (which is in Ry) to kJ per mole? Conversion to Joules

[Pw_forum] Rydberg to KJ/mole

2012-03-21 Thread Alex Kutana
t's well hidden. Here is the URL: http://www.google.com/cse/home?cx=000217952118062629757:xew9tb5yarq Alex -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120321/6f98d051/attachment.htm

[Pw_forum] vc-relax

2012-03-21 Thread Cao TF
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[Pw_forum] vc-relax

2012-03-21 Thread Paolo Giannozzi
On Wed, 2012-03-21 at 10:23 +0800, Cao TF wrote: > I want to do the 'vc-relax' calculation of bilayer structure of graphene and > BN. And only the lattice constant a, b are allowed to change in the > relaxation. So I set cell_dofree = 'xy' , but when the calculation finished, > the distance of

[Pw_forum] Starting charge for hydrogen using different PP

2012-03-21 Thread PJ Ren
Dear all, I have tested some hydrogen PP by calculating the hydrogen molecule. I found that for some PPs the starting charge was not very close to two as I respected. The results: H.pbe-rrkjus.UPF : starting charge1.80759 H.pz-rrkjus.UPF : starting charge1.81576