[Wien] big QTL-B when excutables compiled with ifort10.1 and mkl10.0

[Xing Gao]

Dear Dr.Blaha and WIEN community,

Recently I am trying to run
wien2k_08.2 on  an x86_64 machine with Intel Xeon processors. There is
no problem with the compilation (ifort 10.1 and mkl 10.0) and it works
fine for several calculations. However, I did get one problem in a
system containing rare-earth element Yb. The program stopped at the
very first iteration with big QTL-B values. I am sure the structure file is correct. I have the same RMT values
for all atoms, the Kmax is not very big, and the Fermi level is about
0.43. Normally I should not expect this error. Actually, I did this
calculation with WIEN2k_06.3 compiled with PGI compiler and ACML
library on another machine with AMD processor before. There is no
problem at all. Therefore, I do not think that the ghost state is real
here. My question is if there is something different in version 06_3
and 08_2 (I checked the update info, it seems this is not the case, I
do not use iterative diagonalization and run the program with k-point
parallelization only) or it is due to the compilation?

I also
have another trouble related to spaghetti. There is no problem to run
spaghetti with total number of eigenvalues less than 1000, but will get
segmentation fault with total number of eigenvalues more than 1000 on
both machines mentioned above. When I debug the program and the error
is "Subscript out of range for array k_name (spag.f: 162)". Has anybody
met this kind of problem before?

Best regards,

Gao 


      
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