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
Symmetry detection, VASP 5.3.5
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Re: Symmetry detection, VASP 5.3.5
It looks like not correct MPI implementation.
http://cms.mpi.univie.ac.at/vasp-forum/ ... GEN#p17686
http://cms.mpi.univie.ac.at/vasp-forum/ ... GEN#p17686