[Wien] Wien2k 10.1 example for troubleshooting ?
Fabio Bernardini
fabio.bernardini at dsf.unica.it
Thu Jun 17 15:39:11 CEST 2010
Dear all
I am experiencing troubles with the SCF convergence of the new
wien2k release WIEN2k_10.1 (Release 7/6/2010)
for both TiC example and trivial cases like Al FCC and GaAs ZB.
I found difficult the troubleshooting (no errors or warnings around)
since the example provided for TiC
is somewhat an old version with too many differences in the input/output
files
with respect to the last release.
Does it exist whatever example of a simple system runned with the very last
version of Wien (10.1) to compare with for troubleshooting ?
May you provide a link to download it ?
Regards F. Bernardini
BTW: the characteristics of my local cluster are:
AMD Opteron 2218 (2.6 Ghz)
or
Intel Xeon E5450 (3.0 Ghz)
Scientific Linux 4.6 (compatibile RedHat Enterprise Linux 4.x)
Kernel: 2.6.9-89.0.25.ELsmp
glibC: 2.3.4
Compilator Intel (C/C++/Fortran): 10.1.015
Library Intel MKL: 10.0.3.020
MPI library: OpenMPI 1.2.6
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