[Wien] WIEN2k_9.2 - still missing/incompatible functions in lapack_lapw

[Peter Blaha]

The missing routines have been added to SRC_lib (and are attached).


> - SRC_lapw1:
>   lapw1 compiles now using lapack_lapw,  but it gets stuck
>   when executed. This had  happened to me before when
>   I tried to include some version of dsytri.f in the lapack_lapw.
>   So probably the problem is still due to dsytri.f, and another
>   version of dsytri.f should be considered.

I tried the lapack_lapw and blas_lapw with intels ifort compiler (and without mkl).
dsytri (iterative diag) seems to run fine (but very slow: 1:42 vs. 0.31 min !!!).


Most likely you have to compile to lapack_lapw library without optimization on your
xlf compiler, which seems to be too aggressive.

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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