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My suggestion: MSR1a is MUCH more stable for an inexperienced user then
min_lapw, which has problems when its history contains a bad point.
I suggest:
cp case.inm case.inm_msr1a
I am working on a structure containing Osmium. In init, I got a warning
that Os 5s core charge (about 1%) leaked out of the sphere (RMT=2.08 set
by setrmt).
I don't know the energy of Os 5s. If it is just a little below -6. Ry,
just lower E-core, if it is at lower energies, .lcore should be
it says: lapw1 not found and fixerror_lapw not found, but it
can run lapw0.
This indicates that the installation of WIEN2k is basically ok, but the
parallelization does not work. See:
Warning: Permanently added 'c559-803,129.114.91.5' (RSA) to the list of
known hosts.
I don't know
Dear Peter,
On 04/04/2014 09:30 AM, Peter Blaha wrote:
I don't know the energy of Os 5s. If it is just a little below -6. Ry,
just lower E-core, if it is at lower energies, .lcore should be fine.
From ‘outputst’ (Os):
4D -19.549263-19.549263 3.00 3.001. T
5S
Dear Prof. Blaha Sir,
Thank you for your response. We have started the calculation by
following your suggestions. But as we are using MSR1a instead of
min_lapw...it may now take more time than earlier.
We have actually 16 cpus in our system I have set OMP_NUM_THREADS=8 for
a single
Aha. So it was the Ba, which produced ghostbands when making the O
sphere very small.
One could separate the Ba and Os by an charge-criterium (0.995),
which would put only Os-s as semicore.
Probably I would not do it and go with the .core solution. For almost
all properties the differences
Of course it is using 600 or 800% of the cpu, BUT it does not run faster
at all !!!
Compare the timings in case.dayfile. You really can see at what time a
step starts and how long it really took.
On 04/04/2014 11:23 AM, shamik chakrabarti wrote:
Dear Prof. Blaha Sir,
Thank you for
Dear Prof. Blaha Sir,
To continue from your last suggestions we have noticed the timing of a
single iteration. It is 10 minutes for 16 atoms/unit cell calculation.
Sir, do you think that this speed is ok considering our system having 16
cpus?.. Yes of course for we have to go for k-parallization.
Hello,
Due to lack of information on what you are simulating and with which
settings I think you will find more useful to perform the tests yourself
where you vary the amount of CPUs used, that way you can see the actual
difference.
Kind regards,
Michael Sluydts
shamik chakrabarti
Dear Michael,
Thank you for your reply. Yes we are going to try for maximizing
performance of our system.
Thanks once again,
With regards,
On 4 Apr 2014 20:38, Michael Sluydts michael.sluy...@ugent.be wrote:
Hello,
Due to lack of information on what you are simulating and with which
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