[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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