[Pw_forum] how PAW should be used?

Stefano de Gironcoli degironc at sissa.it
Wed Dec 12 10:56:12 CET 2007

Dear Javad hashemifar and all,

the PAW method is currently under implementation in the PWscd code in 
the QE dsitribution (maily thanks to the work of Lorenzo Paulatto, a PhD 
SISSA student, and myself building upon important preliminary 
contributions from Guido Fratesi, a former PhD SISSA student, and 
Riccardo Mazzarello, a SISSA postdoc) .
It is nearly done and it will be described in the next release of QE 
(expected to come out some time next January).
 From the user point of view it should be very similar to an US 
peudopotential calculations.. one will simply need to provide a PAW 
dataset in the UPF format ....
Presently the extension of UPF format for PAW and a set of datasets for 
most  common elements is  under development...
It will takes some time to generate them and have same basic testing...
The contibution from the QE community to an extensive testing of these  
datasets will be  very much important  in the first few months from the 
release but we are not yet ready for that. now... though we are getting 

For the time being please be patient .

Useful literature for a description of the PAW method includes:
1) P.E.Bloechl, PRB 50, 17953 (1994),
2) N.A.W.Holzwart et al., PRB 55, 2005 (1997),
3) G.Kresse and D.Joubert, PRB 59, 1758 (1999).

Stefano de Gironcoli, SISSA and DEMOCRTITOS

Javad hashemifar wrote:
> Dear PWscf developers and users
> At the Isfahan University of Technology, it is couple of years that we 
> are using Quantum-Espresso for electronic structure calculations. So 
> far mainly we have used ultra soft pseudopotentials to calculate the 
> electronic structure of surfaces and interfaces.
> Now we are interested to use a new feature of this code that is PAW 
> techniques but unfortunately the available documents and discussions 
> on the Forum, are not enough to find out the required procedure for 
> using PAW method. Hence it is highly appreciated if expert users learn 
> us which programs should be run for using PAW and which input files 
> should be adjusted .
> Thank you in advance
> S. Javad Hashemifar
> Isfahan University of Technology
> On Dec 10, 2007 2:22 PM, Clark Lee <jibiaoli at gmail.com 
> <mailto:jibiaoli at gmail.com>> wrote:
>     Dear PWscf users,
>     I am very appreciated getting some literature or theoretical
>     background about 'l ocal density of electronic entropy'. Thanks again!
>     -- 
>     Yours sincerely,
>     Clark Lee
>     State Key Lab of Corrosion and Protection (SKLCP)
>     Institute of Metal Research (IMR)
>     Chinese Academy of Sciences (CAS), China
>     Phone: 024-23925323
>     Email: jibiaoli at imr.ac.cn <mailto:jibiaoli at imr.ac.cn> or
>     jibiaoli at gmail.com <mailto:jibiaoli at gmail.com>
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> -- 
> ======================================
> Seyed Javad  Hashemifar,    Ph.D.
> Tel:  +98-311-3912375       Fax: +98-311-3912376
> Physics Department, Isfahan University of Technology
> 84156 Isfahan, Iran
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