> 1 Apr 2018, 2:10 +04:00 от Wien2k User :
> I made an optimization of a
> magnetic compound with the two funtional (GGA-PBE and PBEsol) while
> keeping the same input parameters (RMT, RKmax, ... etc).
> Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while that
> of PBE gave
Dear WIEN2k users;
I made an optimization of a magnetic compound with the two funtional
(GGA-PBE and PBEsol) while keeping the same input parameters (RMT, RKmax,
... etc).
Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while
that of PBE gave me a ferromagnetic behavior.
I as
I have the VML libraries, i.e., the libmkl_vml_* files are in
$MKLROOT/lib/intel_64, but when I tried compiling with -DINTEL_VML it gave
me the error "Fatal Error: Can't open module file ‘ifcore.mod’ for reading
at (1): No such file or directory", and this file only comes with the
compilers.
To us
-- Původní e-mail --
Od: Rui Costa
Komu: A Mailing list for WIEN2k users
Datum: 30. 4. 2018 19:39:44
Předmět: Re: [Wien] Installation with MPI and GNU compilers
"
I was able to install wien2k with gfortran+MKL. Apparently the MKL libraries
are free [https://software.intel.com/en-u
I was able to install wien2k with gfortran+MKL. Apparently the MKL
libraries are free [https://software.intel.com/en-us/performance-libraries]
but not the compilers.
While doing the benchmark tests we noticed that during the Hamilt there was
a huge difference between this and an ifort+MKL compilat
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