[Wien] Symmetso-error

2013-02-20 Thread prasenjit roy
/attachment.htm)Your suggestions needed. Thank you very much in advance. With regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130220/da9a15ea

[Wien] LDA+U

2013-02-20 Thread mourad boujnah
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[Wien] LDA+U

2013-02-20 Thread Lyudmila Dobysheva
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

[Wien] Symmetso-error

2013-02-20 Thread Peter Blaha
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 atoms

[Wien] MPI

2013-02-20 Thread Luis Ogando
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[Wien] MPI

2013-02-20 Thread Laurence Marks
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.

[Wien] MPI

2013-02-20 Thread Peter Blaha
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) 64,

[Wien] MPI

2013-02-20 Thread Luis Ogando
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[Wien] MPI

2013-02-20 Thread Luis Ogando
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[Wien] MPI

2013-02-20 Thread Laurence Marks
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 -c

[Wien] MPI

2013-02-20 Thread Fecher, Gerhard
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

[Wien] MPI

2013-02-20 Thread Luis Ogando
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[Wien] MPI

2013-02-20 Thread Peter Blaha
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 tricky

[Wien] MPI

2013-02-20 Thread Luis Ogando
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130220/a2aabfad

[Wien] Calculating the e?ective U in APW methods. NiO

2013-02-20 Thread Oliver Albertini
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[Wien] Syntax error in array constructor (gfortran)

2013-02-20 Thread Gavin Abo
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

No subject

2013-02-20 Thread
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