[Wien] [Wien2k-announce] New Version of WIEN2k
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Thu Aug 26 10:59:47 CEST 2004
Thanks for your mail.
I agree with all your fixes. Most compilers do not complain, but your fixes
make the code cleaner.
Regards
> PS. After having slept on it, I added in the beginning of clmcopy.f:
>
> logical kdelta
> external kdelta
>
> and now it compiles. I hope I did not do any damage by that...
>
> Best regards,
> Torsten Andersen.
>
> Torsten Andersen wrote:
> > 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/
> >> --------------------------------------------------------------------------
> >>
> >>
> >> _______________________________________________
> >> Wien2k-announce mailing list
> >> Wien2k-announce at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien2k-announce
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
>
> --
> 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/
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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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