dology to bulk systems such as TiO2.
Any suggestion?
Best regards
Ricardo
-----
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Dear Prof. Blaha
Thanks, the idea is to absorb molecules on surfaces, so in this case the
problem will not occur.
I used PRATT but without any success.
Thanks again.
Ricardo
-
Dr. Ricardo Faccio
Prof. Adjunto de F
way is to use QTL.
Best regards and nice to see you in one more mailing-list
Ricardo
-----
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la
e Hubbard potential.
> Please consult me.
> Thanks
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
---------
>
>
> Dr. Antonio V. of Santo
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
---------
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
at/mailman/listinfo/wien
>>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
-
Dr. Ricardo Faccio
Pr
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone
-----------
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int. 109
Thanks Sylvain! it works!
Regards
Ricardo
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P
What you mean by "everything is wrong"?
-
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
ds
Ricardo
-
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at
ny hint?
Best regards
Ricardo
---------
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq
this issue.
Best regards
Ricardo
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800
viz/python
/usr/lib64/graphviz/lua
/usr/lib64/graphviz/tcl
/usr/lib64/graphviz/guile
/usr/lib64/graphviz/ruby
Does this look normal to you?
Regards
Ricardo
-
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?si
Please omit my last e-mail.
I get it! now it works
Thanks Laurence!
Ricardo
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral
Dear Pablo
Did you check your /etc/ld.so.conf file?
It must include all your libraries, for example:
/opt/intel/fc/10.0.026/lib
/opt/intel/mkl/9.1.023/lib/em64t
Best regards
Ricardo
-
- Dr. Ricardo Faccio
Mail
, case.vsp(up/dn) are present.
Any hint?
Best regards
Ricardo
-----
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. F
cardo
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int. 109
Fixed
I compiled the orb routine with a lower degree of optimization -O1 and
then it works!
The over-optimization was the problem.
Sorry for this annoying emails :-|
Regards
Ricardo
-
- Dr. Ricardo Faccio
Mail
Dear Julia
First of all you should change the permission to the scripts, in this
case "nn". Did you execute this scripts as a super user (root)?
Regards
Ricardo
On Wed, 2008-01-30 at 16:17 +0100, Julia Messel wrote:
> Dear Wine2k-Users,
>
> We just installed Wine2k on Ubuntu 7.10 on a com
ardo
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.ed
Dear XW
The answer is Yes!
You can get de Fermi Surface with Wien2k.
Regards.
Ricardo
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep
Dear XW
Remember that you can use XCrySDen for 3dimensional plot of different
branch's of
The fermi surface.
Best regards
Ricardo
--
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Fac
Dear Fhokrul
The case.inst file is the one that must be modified in order to set
the starting electronic occupancy. Please refer to the UG for details
of this file.
Regards
Ricardo
El 17/10/2008, a las 06:22, "Islam, Md" escribi?:
> Dear wien2k user,
>
> I understand there is a default
Laurence
I had de same problem with a 32 bit machine, and I decided to install an
older version of ifort+mkl.
Regards
Ricardo
-
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
----------
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 924 98 59
itional sleep before checking
set debug = 0 # verbosity of debugging output
#
Thanks once again
Ricardo
-----
Dr. Ricardo Faccio
Pro
Hi John
One question:
Do you have this problem only for w2web?
or
Do you have this problem running from shell?
Regards
Ricardo
-
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
--
-
- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad de Qu?mica, Universidad de la Rep?blica
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int
"variational"
xc-potentinal (eg. PBE, etc) and then proceed with MBJ by doing a single
point?
Best regards
Ricardo
-----
Dr. Ricardo Faccio
Prof. Adjunto de F?sica
Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
Facultad
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