--
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081010/10e7133b/attachment-0001.html
p _NP_ -machinefile _HOSTS_ _EXEC_
-
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081010/6904ab5a/attachment.html
> And as I said before, NEVER compare two calculations with different
> RMTs/RKMAX against each other unless you normalize somehow to the same
> reference.
Some time ago I was pondering a situation where this was hard to
avoid. It might be the right occasion to raise issue this here:
It is abo
Dear Laurence,
thank you for your explanation, it helped me a lot. Yes, I used larger
RMT for H atom and smaller for H2 molecule.
Now I see that it is necessary to run convergence tests of total
energy vs RKmax each time I change RMt radii, is it? for example, when
I want to optimize positions of l
You specified:
Shared Memory Architecture? yes
With this option it is assuming that your machine as a whole is a shared memory
machine
(eg. a single machine with dual quadcore cpus would qualify as 8-core shared
memory),
and thus does not use "ssh" to start the parallel jobs.
You configure wit
and make new friends - all under one roof. Go to
http://in.promos.yahoo.com/groups/
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081010/63889d51/attachment.html
Dear wien2k users,
I'm running a simple exercise with H2 molecule located in the middle
of a cubic box with a=15 Bohr. the H-H bond length is set to about
0.75 Ang and RMT radus is 0.71 (also the smaller values were tested).
The problem is that the calculation is too long. It takes 40 minutes
for
Dear Wien2k users
My name is Chikashi Suzuki, from Japan Atomic Energy Agency.
I am running wien version WIEN2k 07.3.
I calculate Am LIII Xay absoprtion spectra (XAS) of AmO2.
I would like analyze this XAS considering the core-hole
using the supercell (Am32O64).
In order to analyze this XAS, I ha
Dear Robert and Laurence,
Thank you for your advice, it did help.
Now I have another question, let me post it here. I've successfully
compiled lapw0 and lapw2 in parallel, but still have problems with
lapw1 on the link stage:
make PARALLEL='-DParallel' TYPE='REAL' TYPE_COMMENT='\!_REAL' \
Do what it asks you to do:
>
> Check file compile.msg in the corresponding SRC_* directory for the
>
> compilation log and more info on any compilation problem.
>
Look for instance in SRC_lapw1/compile.msg and read the detailed error
messages there.
Stefaan
Disclaimer: http://www.kuleuven.be
The messages suggest "Check compile.msg in this directory", did you do that ?
without knowing the options you used for compilation, it is impossible to say
why
these massges appear !
Ciao
Gerhard
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounc
I think you have to use your second option, the same KMAX
(=RKMAX/min(RMT)) in all cases as well as the same RMT's
On Fri, Oct 10, 2008 at 10:49 AM, Stefaan Cottenier
wrote:
>
>> And as I said before, NEVER compare two calculations with different
>> RMTs/RKMAX against each other unless you normal
I've never explicitly shown the spin-splitting.
What you can easily see is that when one adds SO, that the degenerate bands
split.
I'm not sure, but I think with the present WIEN2k implementation you cannot
easily
get this kind of spin-projection, since there is always some kind of
symmetrizat
Strictly speaking, you should check convergence if you change the RMT.
However if it is only a relatively small change adjusting RMT and
RKMAX in tandem is fine and you won't see much difference.
To be very specific about a caveat, using min(RMT)=2 and RKMAX=7 is
not quite the same as min(RMT)=1 a
Dear Chikashi,
Concerning your first question, you should check the parameters in
param.inc of lapw1.
These parameters are explained in the user guide p.87.
Particularly, a maximum value of energy eigenvalues is defined in this
file (NUME).
If you want to calculate more states than the number spec
The reason is your value for RKMAX.
To expand, the largest k-value in lapw1 is determined by
RKMAX/min(RMT) which for H2 is 7/0.71. Probably when you did H you had
a larger RMT (probably 2.0), so the largest k was 7/2.0 which is about
3 times smaller. Since the size of the matrix you are diagonali
What you want to do for a problem such as this is use google (or some
other search engine), then follow the path of links for an answer. A
google search on blacs_gridinfo for instance will show that this is a
scalapack routine (google scalapack as well if needed). This is a set
of routines that you
17 matches
Mail list logo
