[Wien] 'SECLR4' - POTRF failed

[Moon, Chang-Youn]

Dear Wien2k users,

 

I'm trying to perform defect calculations using wien2k (version 3,
released on Jan 18, 2003). My systems are III-V compound semiconductors
containing a Fe atom as a defect, 64-atom cubic supercell. I had no
problems with GaAs, GaP, and AlAs, but for InP,  I met an error during
running lapw1, as following:

 

Cholesky INFO = 4053

'SECLR4' - POTRF (Scalapack/LAPACK) failed.

 

in uplapw1_1.error file.

 

I run the spin-polarized calculation k-point parallel with 4 k points,
and this error occur only with the gamma point, and for other k-points
there's no problem. So I guess the error is for executable lapw1 (for
real matrices), but I can't figure out exactly what I'm doing wrong.
After I referred to some websites about the potrf  subroutine in LAPACK
library, I  understand this error is related to not positive definite
matrix element (for above case, 4053rd matrix element). The actual
number of Cholesky INFO in the error file depends on muffin-tin radius
of constituent atoms, the separation energy for semi-core and valence
states, etc. Moreover, after I realized that I had used too small
NMATMAX value in param.inc file for lapw1 (my RKMAX had been reduced to
smaller values than the one I originally set to), I increased NMATMAX
value to 10000 and compiled again, then now lapw1 runs longer than
before, but eventually the same error occurs with larger Cholesky INFO
value than before. 

 

What should I do? Shall I just increase NMATMAX further?  Or is 64 atom
calculation too big for wien2k?

 

Thanks,

 

Chang-Youn Moon

National Renewable Energy Laboratory

 

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