[Pw_forum] cpmd2upf sodium pseudopotentials

2012-10-25 Thread Paolo Giannozzi
On Oct 25, 2012, at 18:36 , Ananya Mondal wrote: > I am not sure of the local reference state used in this pseudos. it looks like it is L=0: > |LOC=S LMAX=P | P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100

[Pw_forum] cartesian (angstrom) to alat units

2012-10-25 Thread Ari P Seitsonen
Hello, In order to clarify: There are several ways to specify the coordinates to PWSCF/QE: - In ?ngstr?m - In Bohr - In units of lattice constant, 'celldm(1)' in Bohr or 'a' in ?ngstr?m - In units of lattice vectors This you can choose on the line containing 'ATOMIC_POSITIONS'.

[Pw_forum] CIF to PWSCF

2012-10-25 Thread Yue-Wen Fang
Yue-Wen Fang East China Normal Univ, China -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121025/433f17ea/attachment.html

[Pw_forum] cartesian (angstrom) to alat units

2012-10-25 Thread David Furman
/pipermail/pw_forum/attachments/20121025/0708e847/attachment.html

[Pw_forum] Questions about the DFPT review paper

2012-10-25 Thread Caloma Trumica
y the contributions from valence bands cancel each other? > > 2. Why the left side of Eq.25 has a null eigenvalue? > > Thank you! > > Andy > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121025/80c7e2f3/attachment.html

[Pw_forum] cartesian (angstrom) to alat units

2012-10-25 Thread Bodiford, Nelli K
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[Pw_forum] CIF to PWSCF

2012-10-25 Thread Carlo Nervi
Another way is to use Moldraw, written by a collegue of mine. It can be downloaded for free from: http://www.moldraw.unito.it/ Moldraw can read cif file and convert, for example, in CRYSTAL format. Remember to "Make a cell" before to export. From this format you should be able with a text

[Pw_forum] cartesian (angstrom) to alat units

2012-10-25 Thread Gisela Bocan
> Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- n

[Pw_forum] HYBRID XC not allowed in non-scf calculations

2012-10-25 Thread Layla Martin-Samos
> 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/20121025/24fa74c6/attachment.html

[Pw_forum] HYBRID XC not allowed in non-scf calculations

2012-10-25 Thread Simon Binnie
I've always wondered about this. Surely if you've converged your initial scf calculation with respect to q and k-point sampling this change of grid doesn't matter, for your new q' points you just end up setting your V(q') to be the same as the nearest original V(q) ? Obviously I'm not

[Pw_forum] HYBRID XC not allowed in non-scf calculations

2012-10-25 Thread Layla Martin-Samos
drid > 28049 Madrid, Spain > Phone: +34 91 497 6706 > > ___ > 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/20121025/f525dcc4/attachment.html

[Pw_forum] HYBRID XC not allowed in non-scf calculations

2012-10-25 Thread Eduardo Ariel Menendez Proupin
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[Pw_forum] cpmd2upf sodium pseudopotentials

2012-10-25 Thread Ananya Mondal
Dear pwscf users, I am trying to convert semi core norm conserving TM pseudopotentials for Na atoms using cpmd2upf.x converter. I am however not sure of what I should do. In particular, I am not sure of the local reference state used in this pseudos. For the Na atom, I attached the cpmd

[Pw_forum] calculate equation of state in Quantum Espresso

2012-10-25 Thread Layla Martin-Samos
ice parameter ? > > ** ** > > Thanks for you kind help, > > ** ** > > ** ** > > David > > ** ** > > ___ > 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/20121025/03aafc33/attachment.html

[Pw_forum] CIF to PWSCF

2012-10-25 Thread Paolo Giannozzi
On Oct 24, 2012, at 17:27 , Ben Palmer wrote: > Is there a way to convert from cif to the pwscf format? an automatic way? I am not aware of any converter P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] Pseudopotentials for Praseodymium

2012-10-25 Thread Paolo Giannozzi
UPF using Francois Gygi' converter qso2upf: http://eslab.ucdavis.edu/software/index.htm P. -- next part -- A non-text attachment was scrubbed... Name: Pr-q13 Type: application/octet-stream Size: 1696 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/at