[Pw_forum] Bug in k-point generation
Claudio Attaccalite
claudio.attaccalite at gmail.com
Mon Jul 21 15:25:29 CEST 2008
Dear pw_forum
I report you this bug in espresso-4.0.1 (also in the previous versions)
in the case ibrav=7, I think the kpoints generated in automatic way are wrong.
I report a simple case, using a grid 2x2x1
without symmetries I obtain:
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
k( 2) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.5000000
k( 3) = ( -0.5000000 0.0000000 0.0000000), wk = 0.5000000
k( 4) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.5000000
while with symmetries I got one more k-point:
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
k( 2) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.5000000
k( 3) = ( -0.5000000 0.0000000 0.0000000), wk = 0.5000000
k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2500000
k( 5) = ( 0.5000000 0.5000000 0.0000000), wk = 0.2500000
the grid are equivalent because the weight is 0.25 but the symmetries
are used in a wrong way,
the same happen also with larger grid of k-points.
Ciao
cla
--
==========================================================
Claudio Attaccalite
Phone: +34-943018391
Fax: +34-943018390
Mobile.it: +393384315437
Mobile.es: +34688659749
Adress: Universidad del Pais Vasco, Unidad de Fisica de Materiales
Centro Mixto CSIC-UPV/EHU Centro Jose Mari Korta,
Avd, Tolosa 72 E-20018 San Sebastian. SPAIN
Skype: claudioattaccalite
web site: www.attaccalite.altervista.org
===========================================================
Freely download scientific books from: www.freescience.info
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf.in
Type: application/octet-stream
Size: 933 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080721/7255abef/attachment.obj
More information about the Pw_forum
mailing list