[Wien] WIEN2k_9.2 - missing function in lapack_lapw + cputim for IBM/AIX wich xlf

[Juergen Spitaler]

Dear Prof. Blaha!

We have just finished to compile WIEN2k_09.2 on our IBM/AIX cluster
with an xlf fortran compiler and the options "-O5 -qarch=pwr5 -q64".

We encountered the following problems/missing parts of the
new package:

- the lapack routine "dsytri", which is used in the new version of the
  SRC_lapw1/jacdavblock.F, is missing in liblapack_lapw

- the routine cputim_aix.f (together with the timing routines for
  many other architectures), which was included in the previous versions
  of WIEN2k, is missing now. For this reason in many  SRC-directories
  the compilation stopped with an error
  (SRC_lapw0, SRC_lapw1, SRC_lapw2 , SRC_mixer, SRC_dstart , SRC_qtl ,
  SRC_aim , SRC_optic , SRC_lapdwdm , SRC_lapwso  , SRC_irrep  , SRC_joint)


Other minor system specific issues+fixes:

 - SRC_pairhess:  Error "constrain.f", line 293.30: 1513-041 (S)
   Arguments of the wrong type were specified for the INTRINSIC
procedure "max".
   => fixed by changing line (add "d0" to first argument) to:
     t=Enormal/max(0.0005d0,w2(k))

 - SRC_2Doptimize: "setup2D.f", several error messages like
   "line 121.0: 1515-010 (S) String is missing a closing delimiter ..."
   => fixed by changing in the respective lines "\" to "\\"

 - SRC_eosfit6: mysterious compile errors
   => fixed by using a maximum optimization of -O2

Best wishes,
Juergen



Peter Blaha wrote:
> Dear WIEN2k users,
>
> A new version, WIEN2k_09.2, has been released.
>
> For a listing of all changes and download see  
> http://www.wien2k.at/reg_user/updates
>
> Most importantly:
>
> new package   SRC_dipan
>
> modifications to SRC_pairhess (better starting hessian for min_lapw)
>
> a new, even faster    iterative diagonalization in lapw1
>
> a new switch   -in1ef   for all run*_lapw scripts, which I recommend
> to use
> instead of     -in1new N
>
> official support for PBEsol
>
> supercell can handle R lattices
>
> updated SRC_arrows
>
> Best regards