[Wien] zero DOS at fermi level

2011-10-21 Thread Jinjan Ren
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

[Wien] zero DOS at fermi level

2011-10-21 Thread Peter Blaha
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

[Wien] error message

2011-10-21 Thread Saad Omran
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]

[Wien] error message

2011-10-21 Thread Kurt Lejaeghere
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

[Wien] mBJ

2011-10-21 Thread Yundi Quan
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[Wien] orbital-projected charge

2011-10-21 Thread Yundi Quan
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