[Wien] Mixer error

Daniel Menendez daniel at fluor.quimica.uniovi.es
Mon Apr 13 18:23:42 CEST 2015


Hi,

The SCF calculation stops at the mixing stage (mixer) after the first
iteration.
I tried to execute each program step by step

lapw0 lapw0.def
lapw1 lapw1.def
lapw2 lapw2.def
lcore lcore.def
x dstart -lcore
mixer mixer.def

and I get:

forrtl: severe (174): SIGSEGV, segmentation fault occurred

I changed the mixing factor in .msec, and it still fails the same way.

The SRC_mixer/compile.msg has no errors.

Input files are attached.


Thanks,

              Daniel


-------------------------------------
Details
------------------------------------
I am running wien2k version 14.2 on a machine of type cluster with Fedora
20 operating system, ifort (IFORT) 14.0.1 20131008 fortran compiler, and
default math libraries.
The purpose of my calculations is to get a good density to perform QTAIM.

I am using w2web with the default values and 80 k-points in full BZ.
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