[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.
-----------------------------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150413/1abbd3fe/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: btdmttf_tcnq.struct
Type: application/octet-stream
Size: 6278 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150413/1abbd3fe/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: btdmttf_tcnq.in0
Type: application/octet-stream
Size: 182 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150413/1abbd3fe/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: btdmttf_tcnq.in1
Type: application/octet-stream
Size: 2174 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150413/1abbd3fe/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: btdmttf_tcnq.in2
Type: application/octet-stream
Size: 3013 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150413/1abbd3fe/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: btdmttf_tcnq.inc
Type: application/octet-stream
Size: 1544 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150413/1abbd3fe/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: btdmttf_tcnq.inm
Type: application/octet-stream
Size: 193 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150413/1abbd3fe/attachment-0005.obj>
More information about the Wien
mailing list