us.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/0ce1abcc/attachment.htm)Your
suggestions needed. Thank you very much in advance.
With regards,
Prasenjit Roy
Radboud University
Nijmegen
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20.02.2013 18:34, mourad boujnah wrote:
> I tested the LDA + U for having the correction value of gap.I have
> initialized the calculation, in the file. inorb i have make U=4Ev and
> J=0.0 the dos show no change between LSDA and LSDA + U
>1 2 0 nmod, natorb, ipr
> PRATT
Without your struct file, nobody can help.
Am 20.02.2013 14:53, schrieb prasenjit roy:
> Dear WIEN2k users and Prof Blaha,
>
> I recently upgraded from Wien11.1 to 12.1. My aim
> is to complete XMCD calculation. The system is Fe2P(magnetic), having
> hexagonal structure, 9 at
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One that works.
Some versions of openmpi have problems although that is probably the
best option for the future. There are some tricky issues with openmpi
related to how your flavor of ssh works, there is no standard and some
do not propogate kill commands which means that they can leave
orphans.
Intel-mpi works of course very smoothly, but it is not free ...
Am 20.02.2013 17:29, schrieb Luis Ogando:
> Dear Wien2k community,
>
> Is there any recommended flavor and version of an MPI compiler to
> use with " Intel(R) Fortran Intel(R) 64 Compiler XE for applications
> running on Intel(R)
/zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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Hmmm.
This is my parallel_options on a machine with openmpi:
setenv USE_REMOTE 1
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN "mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_
-machinefile _HOSTS_ _EXEC_"
set a=`grep -e "1:" .machines | grep -v lapw0 | head -1 | cut -f 3 -d:
| cut -
but you may try it for free
http://software.intel.com/en-us/intel-mpi-library-evaluation-options
... if 500$ are an INFINITE barrier
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known wh
t;
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list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
>
> --
> 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 has thought"
> Albert Szent-Gyorgi
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On an SMP machine make sure you have in $WIENROOT/parallel_options
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
Am 20.02.2013 17:45, schrieb Luis Ogando:
> Dear Prof. Marks,
>
> Thank you very much for your prompt answer.
> I am using openmpi, but I believe that I am facing some of the
> trick
nfo/wien>
>>
>>
>>
>>
>>
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>>
>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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I think you have to modify the code like you indicated. I made the
attached patch. It removed the compile time errors, but I never tested
it make sure it didn't have any runtime errors.
Placed gfortran.patch (for Wien2k 12.1) into $WIENROOT, and entered:
$ patch -b -p0 -i gfortran.patch
On 2
appropriate(; less than 0.2Ry from EF).
Energy parameter of Atom2's L=0's APW-lo and LO are -1.46,0.3,each,
so they are enough apart from each other,I think.
(ref; http://www.wien2k.at/reg_user/faq/qtlb.html)
As an experiment, I tried to change Atom2's L=0's LO's energy parameter to
0.09 from
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