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
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
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
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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' \
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
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
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
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 with
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
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