[Wien] (no subject)

2014-06-09 Thread sikandar azam
Dear all Please help me, I am facing this problem **  Error in Parallel LAPW1 **  LAPW1 STOPPED at Thu May 29 09:29:44 CEST 2014 **  check ERROR FILES! Error in LAPW1  'SELECT' - no energy limits found for atom   1  L= 2                            'SELECT' - E-bottom -200.0   E-top -200.0  

[Wien] [SPAM?]

2014-06-09 Thread zahia ayat
Please what are the steps used for GGA+U ? Because i need to use it. thank you ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] [SPAM?]

2014-06-09 Thread Michael Sluydts
Hello, You can find details in the user manual paragraph 4.5.6 Orbital potentials p48 . You will have to get your U/J either from the literature or by fitting to experiment. There are also ways to determine it ab initio via linear response which I have little experience with (see literature

[Wien] installation problem in parallel mode_Wien2k_13

2014-06-09 Thread Nathalie Soto Yamile
Dear Prof Gavin Abo I have tried to do what you suggested ; my options now are : Finding the required fftw2/3 mpi-files in /usr and /opt /opt/local/fftw3/lib/libfftw3_mpi.a could not find fftw Your present FFTW choice is: FFTW3 Please specify whether you want to use FFTW3 (default)

Re: [Wien] installation problem in parallel mode_Wien2k_13

2014-06-09 Thread Gavin Abo
The ld: cannot find -lfftw3_mpi means that the linker cannot find the mpi fftw3 library file (libfftw3_mpi.a). It looks like your settings in SRC_hf/compile.msg do not match the shown settings in siteconfig. Try adjusting your settings in siteconfig so that -L/opt/local/fftw3/lib/ appears in