[Wien] Possible slight problem with 7.3 version of structgen?

[Peter Blaha]

(And a similar report by delamora (hexagonal symmetry):

I could verify this problem in case of lattice parameters with many zeros.
It comes from my attempt to set b (and c) automatically to a in hex or tet (cubic)
lattices (when left zero or set to "a").

One can fix $WIENROOT/SRC_w2wb/libs/struct.pl by inserting a "\" before the "."
in the following 2 lines:

	if ($s_b =~ /0\.0/) {
		$s_b = $s_a;
	}
	if ($s_c =~ /0\.0/) {
		$s_c = $s_a;
	}


Natalie Holzwarth schrieb:
> Dear wien2k developers,
>     I just loaded the most recent version of wien2k yesterday and noticed
> a slight problem with w2web interface running structgen.  That is, within
> w2web and structgen the lattice constants are reset equal to each other
> when the file is saved.  For example, if I open the file (or equivalently)
> create it from stratch)
> 
> ---------------test.struct----------------------
> Test
> P   LATTICE,NONEQUIV.ATOMS:  11_P1
> MODE OF CALC=RELA unit=bohr
>   8.000000  6.000000  4.000000 90.000000 90.000000 90.000000
> ATOM  -1: X=0.01000000 Y=0.20000000 Z=0.40000000
>           MULT= 1          ISPLIT= 8
> Li         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  3.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    0      NUMBER OF SYMMETRY OPERATIONS
> ~
> -------------------------------------------------------------------
> after saving the file within w2web, it is changed to
> --------------------test.struct------------------------------------
> Test
> P   LATTICE,NONEQUIV.ATOMS:  11_P1
> MODE OF CALC=RELA unit=bohr
>   8.000000  8.000000  8.000000 90.000000 90.000000 90.000000
> ATOM  -1: X=0.01000000 Y=0.20000000 Z=0.40000000
>           MULT= 1          ISPLIT= 8
> Li         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  3.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    0      NUMBER OF SYMMETRY OPERATIONS
> ~
> -------------------------------------------------------------------
> 
> It does not seem to happen on every save, but often enough that it fooled
> me.   Or perhaps I set up something incorrectly.   Thanks for your help.
>                                                       Natalie
> 
> N. A. W. Holzwarth			email: natalie at wfu.edu
> Department of Physics			www: http://www.wfu.edu/~natalie
> Wake Forest University		        voice: 336-758-5510
> Winston-Salem, NC 27109-7507            fax: 336-758-6142
> U. S. A.
> _______________________________________________
> 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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