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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

GW / PAW is not available in abinit 5.6

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