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
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'.
Yue-Wen Fang
East China Normal Univ, China
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y the contributions from valence bands cancel each other?
>
> 2. Why the left side of Eq.25 has a null eigenvalue?
>
> Thank you!
>
> Andy
>
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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
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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
drid
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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
ice parameter ?
>
> ** **
>
> Thanks for you kind help,
>
> ** **
>
> ** **
>
> David
>
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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
UPF using Francois Gygi'
converter qso2upf: http://eslab.ucdavis.edu/software/index.htm
P.
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