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

[Peter Blaha]

Thanks for the report.

I fixed the two non-standard fortran lines and  I've also added 
cputim_aix.f and the missing lapack subroutines to lapack_lapw (thanks 
to M.Divis).



Juergen Spitaler schrieb:
> 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
> 
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> Wien at zeus.theochem.tuwien.ac.at
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------