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
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:
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
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)
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
5 matches
Mail list logo