[Wien] Re: [WIEN]: mgga

[Peter Blaha]

> I have tried to run with a meta-GGA implementation in the TiC, as a test,
> but some errors have ocurred. First of all, I have tried to use
> WIEN2k-executables in a PC (Mandrake Linux 9.0, athlon 900) without
> fortran90 and, then, the same calculation in a DEC. The sequence is:
>
> 1) run_lapw;
> 2) cp tic.inm tic.inm_vresp
> 3) set NORM = NO in tic.inm_vresp
> 4) "run_lapw" again to generate "vresp" files (I think could be just "x
> mixer", am I right?)
> 5) First error (in mixer_vresp.error)
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> PGFIO/stdio: No such file or directory
> PGFIO-F-/OPEN/unit=71/error code returned by host stdio - 2.
>  File name =
>  In source file mixer.f, at line number 732

Hi,
The problem is that when we updated mixer for mixing the density matrix
for LDA+U calculations, we did not make the necessary corrections for
the mixer_vresp command.

There are two possibilities for a fix:

SRC_mixer/mixer.f:   Add 2 lines at the beginning of the code (just before
                     call gtfnam)

      fndmat1='case.dmat_dummy'                        <-- add
      fndmat2='case.dmatup_dummy'                      <-- add
      fndmat3='case.dmatdn_dummy'                      <-- add
      CALL GTFNAM(DEFFN,ERRFN)


Alternatively, you can change the     x   script:
Add the following 6 lines (as was done for mixer) to the section
case mixer_vresp:

71,'$file.dmatup','unknown','formatted',0
72,'$file.dmatdn','unknown','formatted',0
73,'$file.dmatud','unknown','formatted',0
74,'$file.dmatup_old','unknown','formatted',0
75,'$file.dmatdn_old','unknown','formatted',0
76,'$file.dmatud_old','unknown','formatted',0

Regards


                                      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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