Dear Yasir Ali
I already used both the commands 4 times i used x spaghetti and 2 times x
spaghetti -c
From: Yasir Ali yasiralikhan...@yahoo.com
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Wednesday, September 11, 2013 6:21 AM
Did you read the previous post as mentioned by Gavin Abo ???
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html
Which version of WIEN2k are you using (cat $WIENROOT/VERSION) ??
look into case.scf1 How many eigenvalues are printed ???
On 09/11/2013 09:22 AM, sikandar
Dear sir,
Kindly help me to understand some of the parameters of the Bolztrap input
file case.intrans in the user guide.
In the 2nd line from the bottom in case.intrans, i have seen a parameter
which is described in a short sentence as number of fixed doping. Is this
means, we are choosing the
Dear Wien2k users,
could you please suggest me the procedure for optimization of monoclinic
structures using option [7] in Wien2k or any other method for monoclinic
structure optimization
thanks in advance..
--
Pradeep Kumar
Research Scholar
Department of Physics Astrophysics
University of
Dear Sir Peter Blaha
I checked the the case.scfi and i have 28 eigen valves. And the number of
selected k-points 252. and dear sir Arshad i didn't run in the parallal.
with regards
sikander
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for
11.09.2013 14:33, sikandar azam пишет:
I checked the the case.scfi and i have 28 eigen valves. And the number
of selected k-points 252. and dear sir Arshad i didn't run in the parallal.
Earlier there was Nk=251:
number of k-points read in case.vector=251
forrtl:
Anyone know if these will be viable with Wien2k (mpi, i.e. large problems)?
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else
Before buying a couple of new computers, I was asking myself the same
question and discussed this with some people of our computing departments.
The conclusions:
a) potentially very good, but in practice very questionable, because for
most application you cannot get out the real speed (10 times
Thanks.
One thing I will add/ask concerning the parallelization, the latest
impi seems to be substantially better -- have you tried it? I have not
just noticed this with Wien2k, but I am told that others have seen
improvements in other codes.
On Wed, Sep 11, 2013 at 9:42 AM, Peter Blaha
I don't know what latest means. We use the latest one installed on our
supercomputers (4.1.1.036)
I have not seen any significant change with mpi in the last years.
PS: I just got info that we have now a new ifort available for download ...
On 09/11/2013 05:00 PM, Laurence Marks wrote:
Dear Prof. Blaha,
Just for curiosity, what processor did you buy ?
Is the Xeon family better than the i7 one for WIEN2k calculations ?
All the best,
Luis
2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
I don't know what latest means. We use the latest one
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