Symmetry detection, VASP 5.3.5

Problems running VASP, runtime errors, technical questions.
Please check whether the answer to your question is given in
the VASP online manual or has been discussed in this forum
previously!

Moderators: Global Moderator, Moderator

Symmetry detection, VASP 5.3.5

Postby dholec » Mon Apr 18, 2016 11:50 am

Dear all,

I am running into a problem with the symmetry detection using the ISYM tag. My very simple test calculation finished fine with ISYM=0, but crashed with ISYM=1 or 2 saying:

" VERY BAD NEWS! internal error in subroutine SGRGEN:
Too many elements 49"

The test input files are:

---- POSCAR ---
#fcc
4.05
0.0000 0.5000 0.5000
0.5000 0.0000 0.5000
0.5000 0.5000 0.0000
Al
1
Direct
0 0 0



-----INCAR----
SYSTEM = Al
ISYM=2

----- KPOINTS----
k-points
0
auto
10


Shall I suspect some problems with my inputs or rather with the installation? I shall say that VASP was compiled in the serial more using ifort + mkl on an RHEL6.2 machine.

Many thanks in advance for you help.

David
dholec
Newbie
Newbie
 
Posts: 10
Joined: Wed Nov 12, 2008 4:26 pm

Re: Symmetry detection, VASP 5.3.5

Postby admin » Tue Apr 19, 2016 11:05 am

It looks like not correct MPI implementation.
viewtopic.php?f=3&t=17048&p=17686&hilit=SGRGEN#p17686
admin
Administrator
Administrator
 
Posts: 2866
Joined: Tue Aug 03, 2004 8:18 am


Return to Bugreports

Who is online

Users browsing this forum: No registered users and 2 guests