[Wien] Problem creating struct files from VASP contcar files
pjr8
pjr8 at dana.ucc.nau.edu
Wed Jan 7 01:48:35 CET 2004
Hello,
I'm new to using wien 2k, so I hope I'm not missing a simple solution to this.
I'm trying to convert VASP contcar files for low symmetry structures, like
monoclinic, into struct files. A sample contcar file is pasted below.
GSS check structure #: 81
4.100000000000000
1.0062816128952770 0.5260273706595530 0.5121801204340521
-0.4948479628567789 1.0535466565671180 0.4948479628567789
-0.4941014924612246 -1.0520547413191060 0.4941014924612247
6 3
Direct
0.3333333333333428 0.7607588622281583 0.8969830898152509
0.6694622253955771 0.7390086361365178 0.5980793830199076
0.9972044412710943 0.7390086361365178 0.2619504909576591
0.6694622253955771 0.2609913638634822 0.0713828423756695
0.9972044412710943 0.2609913638634822 0.7352539503134352
0.3333333333333428 0.2392411377718417 0.4363502435180777
0.3333333333333428 0.0000000000000000 0.6666666666666572
0.6680618367231830 0.5000000000000000 0.8340309183616057
0.9986048299434884 0.5000000000000000 0.4993024149717371
The first line (after the title) is the scale factor, the next three lines
define the basis vectors, and the nine atom positions are listed in direct
coordinates. Using StructGen, I entered a=5.105, b=5.187, c=5.178 and
alpha=112.8, beta=120.5, gamma=78.6. The atom positions were entered in
direct coords as above.
When I run init_lapw it keeps identifying it as a triclinic structure. I have
also tried placing a single atom at 0,0,0 to see if it would show up as
monoclinic, but it doesn't.
Any help is appreciated.
Thanks,
Patrick Robbins
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