Dear WIEN users:
I am calculating the DOS of Li12Si7. First I set k point to 1. The
SCF worked well, but the final DOS results are all zero. And then I
set k point to 5. delete the .scf and .broyd file and run dstart and
SCF. The SCF worked also well. Then to
a) In older WIEN2k versions a DOS with just ONE k-point always resulted to zero
DOS, because
in the tetrahedron method this resembles only a set of delta-functions and
the poles are
never on your DOS-energy-grid.
b) In a new WIEN2k version, we switch automatically to a broadening scheme
Dear Blaha,
I tried to run a job using WIEN2K program but I got the following error message:
LAPW0 END
*** glibc detected *** /home/test/WIEN/lapw1: malloc(): memory corruption:
0x193a66a0 ***
=== Backtrace: =
/lib64/libc.so.6[0x3ebb072fae]
The composer_xe_2011_sp1 causes trouble, and e.g.
composerxe-2011.2.137 should work better.
But if this is not the problem, Laurence Marks has given quite a few
useful suggestions.
Kind regards
Kurt
Citeren Saad Omran somran at KSU.EDU.SA:
I am using Intel? Fortran Composer XE 2011 for
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