[Pw_forum] pw.x generates duplicate k-points in scf mode

[Paolo Giannozzi]

On Mar 24, 2010, at 21:45 , Mike Mehl wrote:

> I don't know if the moderator will pass the message on or not

not: messages "held for moderator approval" are automatically discarded
after one day. Unfortunately there is no (known) way to instruct the  
mailing
list software to tell the truth: "your message will be lost, please  
resubmit it
from an authorized e-mail"

> Alternatively, I assume that this is happening because of something in
> the k-point generation routine.

I don't think this is the case. The code espects k-points in the  
input list
to be in the irreducible BZ of the lattice, with all lattice symmetries.
Changing this behavior (which I don't like either) requires some (simple
but delicate) coding

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222