Thanks. I'd add these 3 options and recompile it.
N.B., did you use an energy or select a localization -- I've found the
later to be tricky.
I used the energy: -6.0 Ry, the default setting (I use w2web), and I do
not change any other parameters.
(11/02/20 4:21), Laurence Marks wrote:
Can you
The lstart successfully worked by adding `DVC=137.0359895'. I could not
notice it if you weren't tell. Thanks.
After the lstart, I came across another error during SRC run on w2web.
The STDOUT is:
LAPW0 END
LAPW1 END
forrtl: severe (408): fort: (18): Dummy
Hi there,
In my calculation, I got the case.energy files,but I find that
case.energy file is empty,while some of the case.energy_* is not
empty,so my questions is as followed:
how to do can get the file:case.energy?
Any help is appreciated.
Kind regards
H.H.GUO
--
???:
Obviously, a parallel calculations creates case.energy_*, while a serial one
creates case.energy.
Am 21.02.2011 08:12, schrieb guohuaihong:
Hi there,
In my calculation, I got the case.energy files,but I find that case.energy
file is empty,while some of the case.energy_* is notempty,so my
In order to help, I have to understand the structures.
From your AF struct file I would not know how you want to construct an AFM
cell.
Pu1 and Pu2 could be AF, having spin-up and dn.
But Pu3 has mult 2 and is either up or dn, but not AFM ???
Also Pu1 and Pu2 = up and Pu3 = dn is NOT an AFM
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Thanks.Cesar.
-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: domingo, 20 de febrero de 2011 8:52
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] A problem with icc and
' - Plane waves exhausted.
I guess something is wrong in the way I feed the klist?
Thank you.
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