[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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