Dear wien2k users,
I am using wien2k version 07.3 (Release 13/8/2007). I am facing
a problem in initial structure generation for a crystal with hexagonal unit
cell (space group:P6_3/mmc). I used w2web to generate the structure with
space group P6_3/mmc (194) with lattice parameters of
Dear wien2k users,
I am using wien2k version 07.3 (Release 13/8/2007). I am facing
a problem in initial structure generation for a crystal with hexagonal unit
cell (space group:P6_3/mmc). I used w2web to generate the structure with
space group P6_3/mmc (194) with lattice parameters of
My best guess is that you have atomic positions such as 0. 0.6667
which have to be 0. 0.6667, i.e. high accuracy.
This problem is patched in more recent versions, and you are using a
very old version.
Of course, since you have opted not to provide sufficient information
about
Many many thanks to you Prof. Laurence Marks.[?]
It realy worked. I am doing calculation on an Oxychloride compound with
hexagonal cell. In VASP and LMTO there were no such problems. But when I
tried in WIEN2k I got that problem .
That is exactly due to the reason what you said .
*Thanks
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