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

Natalie Holzwarth natalie at wfu.edu
Thu Sep 27 19:48:51 CEST 2007


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.


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