[Wien] [Wien2k-announce] New Version of WIEN2k

[Torsten Andersen]

Dear Peter,

I downloaded this new version, since I found that the new features could 
be useful - especially the announced enhancements of mini and mixer. I 
get the following compilation errors when compiling on an IBM p630 with 
the same options as on the Wien2k faq page:

----<SRC_mini/compile.msg>----
         xlf90  -q64 -O5 -qarch=pwr4 -c drmngwien.f
"drmngwien.f", line 162.29: 1513-041 (S) Arguments of the wrong type 
were specified for the INTRINSIC procedure "min".
** drmngwien   === End of Compilation 1 ===
1501-511  Compilation failed for file drmngwien.f.

----> I changed line 162 to:

                 f0=min(-0.5d0,fx+0.5d0)

----<SRC_mixer/compile.msg>----
         xlf90  -q64 -O5 -qarch=pwr4 -c mixer.f
"mixer.f", line 295.23: 1513-041 (S) Arguments of the wrong type were 
specified for the INTRINSIC
procedure "min".
** mixer   === End of Compilation 1 ===
1501-511  Compilation failed for file mixer.f.
make: 1254-004 The error code from the last command is 1.

----> I changed line 295 to:

         PRATT=min(0.1d0,qmx)

----<SRC_clmcopy/compile.msg>----
         xlf90  -q64 -O5 -qarch=pwr4  -c clmcopy.f
"clmcopy.f", line 262.19: 1511-016 (S) Expression used in a logical IF 
or block IF must be of type logical.  Respecify.
"clmcopy.f", line 265.19: 1511-016 (S) Expression used in a logical IF 
or block IF must be of type logical.  Respecify.
"clmcopy.f", line 272.19: 1511-016 (S) Expression used in a logical IF 
or block IF must be of type logical.  Respecify.
** clmcopy   === End of Compilation 1 ===
** kdelta   === End of Compilation 2 ===
** stern1   === End of Compilation 3 ===
** stern   === End of Compilation 4 ===
** dmatcopy   === End of Compilation 5 ===
** determinant   === End of Compilation 6 ===
** vecprod   === End of Compilation 7 ===
** dot   === End of Compilation 8 ===
** euler   === End of Compilation 9 ===
** find_rot_mat   === End of Compilation 10 ===
** find_dlmat   === End of Compilation 11 ===
** fact   === End of Compilation 12 ===
** apply_inversion_ylm   === End of Compilation 13 ===
1501-511  Compilation failed for file clmcopy.f.
make: 1254-004 The error code from the last command is 1.

----> Line 262 reads: IF (KDELTA(Kvecvl(1,I),NST,krotst)) GOTO 50

and I could not immediately get this to work. I noticed also that krotst 
has different dimensions in lines 262 and 272...

What can be done?

Best regards,
Torsten Andersen.




Peter Blaha wrote:
> Dear WIEN users,
> 
> A new version  WIEN2k_04.8 is on the web.
> 
> I'd like to thank in particular
> 
> L.Marks              for his improvements of  mixer and mini (see below) and
> 
> S.Cottenier, T.Andersen, F.Nastos and K.Jorissen        for their continuous
>                      effort in answering questions on the mailing list
> 
>                      ... while I was on vacations.
> 
> 
> The update contains significant changes in
> 
> SRC: run*_lapw: (it will now check for the presence of broyden files and
>                  delete them (after a warning and a delay of 60 seconds,
>                  unless you specify -NI). By default it will now run up to
>                  40 cycles.
>      min_lapw:  will delete any *broyd* and *tmpM files and copy .min_hess to
>                 .minrestart (unless -nohess is not given) at startup (unless
>                 -NI is specified (eg. when continuing after a crash).
> 
>                 When an scf file (with valence-forces!) is present, it will
>                 jump to mini, generate a new struct file and continue with the
>                 minimization. So you can now:
>                   generate struct file
>                   init_lapw
>                   run_lapw -fc 1
>                   check if forces are bigger than eg 5mRy/bohr
>                   min_lapw
> 
>                 New switches  -p (adding parallel to the "default" job)
>                               -sp (uses runsp instead of run in the default job
> 
> SRC_mixer: Modifications in the broyden scheme and optional additional input
>            in case.inm (old input still works):
>              scale_pw, scale_clm: (reduce pw-scale, increase clm-scale  when
>                                    charge oszillations occur)
>              nbroyd     (restarts the broyden after nbroyd (20) steps (moving
>                         the restart from run_lapw to mixer)
>            monitoring the broyden-performance (:DIRB), if "ANGLE" is too big,
>              automatic restart
>       The new parameters are not yet tested for too many systems and further
>       finetuning might be necessary. Nevertheless in some difficult cases
>       (magnetic surfaces,...) significant improvements were obtained.
> 
> SRC_mini: PORT option further improved. New default inM file (SRC_templates).
>           Please see new UG for details (min_lapw and mini sections).
> 
> Regards
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/