[Wien] optimization
samia drablia
s_drablia at yahoo.fr
Mon Dec 3 15:13:41 CET 2007
Dear all wien2k users
I have installed the last version of wien code, and w2web, I make the following stages to calculate the structural properties:
(StructGenTM, initialize calculation and SCF sycl), my problem is in
optimization, the program is stopped always in the energy second
value.
thank you for your assistance samia
**********************************************************
DRABLIA SAMIA
Laboratoire Structure des Iinterfaces
et Fonctionnalité des Couches Minces
ENSICAEN-Caen- France.
Tel: + 33 231 45 26 65 Fax: + 33 231 45 26 60
E-mail: s_drablia at yahoo.fr
samia.drablia at ensicaen.fr
**********************************************************
----- Message d'origine ----
De : Michael Gurnett <michael.gurnett at kau.se>
À : A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Envoyé le : Lundi, 3 Décembre 2007, 12h47mn 31s
Objet : [Wien] intel based mac lapw1 problem
I've installed the latest Wien code on an intel based mac (2 dual core
processors). I've used the mkl 10.0.011 with fce 10.0.023 on a fedora 8
system. It compiles fine, but when I run an scf I get
MLK func load error: cpu specific dll isn`t loaded
never seen this problem before
note: it does say
MLK not mkl
hope someone recognises this
and can point me in the right direction
Michael
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