The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Matthieu,

On 18 Dec 2008, at 01:14, matthieu verstraete wrote:

GW / PAW is not available in abinit 5.6

GW/PAW is available in 5.6, see the release notes 

(http://www.abinit.org/Infos_v5.6/release_notes/release_notes.html B1) + automatic test v5#66 .

However, it is true that GW/PAW is a relatively new feature, so it might be better in v5.7, soon to come ...

Xavier

On Wed, Dec 17, 2008 at 6:48 PM, <6671011@163.com> wrote:

Dear friends,

   I tried to run the tests file "tgw1_1.in" with PAW, but it did not work.
(I added "pawecutdg", changed the value of "iscf", and replaced the
pseudopotential.)

   After some simple tests, I found that the parameter "nbandkss" conflicts
with the PAW method in the first step of GW calculation---when I commented
"nbandkss", the first DATASET worked, when I uncommented it, abinit exported
"leave_new : decision taken to exit ..."


 Is this true? Thanks for your help.


 p.s.  All the automatic tests have been successfully executed, so the program
itself is probably OK.


Sincerely,
Guangfu Luo

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500