The calculations scale with n^3 !
So twice as many atoms will run approximately 8 times as long
Am 10.07.2013 23:27, schrieb venkatesh chandragiri:
Dear Wien2k users,
i am carrying the spaghetti calculation on the 2x2x2 super cell which contains
32 atoms in the total unit cell. But after
Sorry, my mistake. I thought you are using an electric field.
As was said before, you need bigger fields
Am 10.07.2013 19:12, schrieb majid yazdani:
Dears Prof. Blaha and Martin Pieper
Thanks for your reply
I use the unit cell for my calculations. Is this similar to the electric field?
Dear Prof. Blaha and Wien2k users,
Hello, I would like to enhance the strength of the spin-orbit coupling
(SOC) in the particular orbital of the particular atom.
For example, two time enhanced SOC in d-orbitals of 7th to 12th atoms is
wanted.
I slight modified the hsocalc.f source file located
Dear Prof. Blaha and Wien2k users,
I found that some exchange-correlation functionals are available but
init_lapw dose not show them.
The list of them is in the vxclm2.f source file in SRC_lapw0.
Among them, IGRAD = 99 is Exc and Vxc = 0.
I tried the # 99, x lstart error happened.
When I
The message makes no sense. The only difference between parallel and
non-parallel version is that the k-list is splitted and the output files
have an index like
case.outputso_1, ...
For sure the same executable is used and in the scf file you should
obtain different results.
On 07/11/2013
Of course, in lstart there is no option=99.
In lapw0 you can use 99 in case.in0 and in my tests it runs without
problems.
x lapw0 error happened.
What should I do with this information ???
On 07/11/2013 10:38 AM, Chang-Jong Kang wrote:
Dear Prof. Blaha and Wien2k users,
I found that
Hi,
during initialization (init_lapw), these are the functionals listed in
vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used.
But, after the initialization is finished you can select any functional
you want in case.in0 (e.g., 99) before starting scf.
F. Tran
On Thu, 11 Jul 2013,
Dear Prof. Blaha and Tran,
Thank you for replying.
During initialization, I selected LSDA functional, and then I changed from
5 to 99 in case.in0 file.
When I started scf loop, the following error message appeared;
=
forrtl: severe
Send us the file xcpot1.f.
On Thu, 11 Jul 2013, Chang-Jong Kang wrote:
Dear Prof. Blaha and Tran,
Thank you for replying.
During initialization, I selected LSDA functional, and then I changed from
5 to 99 in case.in0 file.
When I started scf loop, the following error message appeared;
Dear WIEN2k community,
I am trying to use WIEN2k 12.1 in a SGI cluster. When I perform parallel
calculations using just one node, I can use mpirun and everything goes
fine (many thanks to Prof. Marks and his SRC_mpiutil directory).
On the other hand, when I want to use more than one node,
It is some years since I used a sgi machine, at that time the scripts
worked with -sgi. I assume that you are using this and have the right blacs
version compiled in. Are you sure that mpirun is not a wrapper for
mpiexec_mpt? While some mpi (e.g. impi) have their own form they do provide
mpirun to
Dear Luis,
Can you run other MPI codes under SGI scheduler on your cluster? In any
case, I would suggest first to try the simplest check
mpiexec -n $NSLOTS hostname
this is what we use for Wien2k
mpiexec -machinefile _HOSTS_ -n _NP_ _EXEC_
the next line is also useful to ensure a proper
Dear Prof. Marks and Rubel,
Many thanks for your kind responses.
I am forwarding your messages to the computation center. As soon as I
have any reply, I will contact you.
I know that they have other wrappers (Intel MPI, for example), but they
argue that mpiexec_mpt is the optimized
Dear Luis,
It looks like the problem is not in Wien2k. I would recommend to make sure
that you can get a list of host names correctly before proceeding with
wien. There are slight difference between various mpi implementation in a
way of passing the host name list.
Oleg
On 2013-07-11 9:52 AM,
Hi,
Today, I found a incompatibility between scfmonitor_lapw and gnuplot in Ubuntu
13.04.
the option -geometry 650x850 in scfmonitor_lapw does not work.
just for information, regards,
Tomo
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Dear Oleg Rubel,
I agree with you ! This is the reason I asked for hints from someone
that uses WIEN with mpiexec_mpt (to save efforts and time).
Thank you again !
All the best,
Luis
2013/7/11 Oleg Rubel oru...@lakeheadu.ca
Dear Luis,
It looks like the problem is
But I'm afraid, only YOU have access to the specific doku of your system.
As was mentioned before, I would ALWAYS recommend to use mpirun,
which should be a standardized wrapper to the specific mpi-scheduler.
Only, when you mpi does not have mpirun, use the more specific calls.
For your
I 99,9% agree with what Peter just said.
According to the man page at
http://techpubs.sgi.com/library/tpl/cgi-bin/getdoc.cgi?coll=linuxdb=manfname=/usr/share/catman/man1/mpiexec_mpt.1.html
(which may be wrong for you), the same global options as mpirun
accepts will work. Therefore just use
Hi.
I need to know how to use LDA+U method for exchange and correlation and when it
is suitable to use?
Regards:
Yasir Ali___
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SEARCH the
Dear Prof. Blaha,
I checked again thoroughly and I found that the enhanced SOC with parallel
calculation was performed in my intention.
Thanks a lot.
Best regards,
Chang-Jong Kang
On Thu, Jul 11, 2013 at 5:52 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
The message makes no sense. The
I can verify the problem. However, it should not do anything except that
the window size might not be specified. I'll update it.
Thanks for the report
Am 11.07.2013 16:26, schrieb tas...@affinity-science.com:
Hi,
Today, I found a incompatibility between scfmonitor_lapw and gnuplot in Ubuntu
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