[Wien] Guidance require for structure generation

Naseem Hassan raheskoon at gmail.com
Thu Jul 3 19:46:10 CEST 2014


Dear Wien2k experts

I am reporting this difficulty after going through mailing list and
literature review. Kindly guide how can I generate structure file with the
following information.

Compound Formula:           V3S7Cl
Space Group:                     C mmm#65 Orthorhombic
lattice parameters:              a=20.6   b=3.8, c=3.9

I need *general structure file* for this compound I will try to remove
error associated with RMTs and other initializing parameters by my self.

Alternatively,

If I select 3 atoms in the structure generation and I insert all the
parameters as stated above then I just miss the position of three atoms in
the structure file. In order to fill the positions I checked the wycoff
psoitions from the Bilbao Crystallographic server but I am unable to
understand which position should I give. *If this approach is correct* then
kindly just *provide the positions* which I can fill at least ideal
positions for this kind of space group so that I can fill and later on I
will relax my structure to get actual positons. Kindly do guide.

Best Regards
Naseem Hassan
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