[Wien] monoclinic system

[Rocquefelte]

Dear Igor,

In the present case, the structure generator proposes only one setting 
for the space group n°5, which is B2 (I suppose B 1 1 2).
Also if the cif2struct conversion is OK, it give you the structure in 
the specified space group using the default setting I expect, which is 
C2 (or C 1 2 1).

To solve your problem, you should first express the structure file in 
the Wien2k setting (B2). It will simply consist to interchange b and c 
and also beta and gamma.
Similarly, you have to interchange y and z coordinates.

If you want to do it in a more automatic way, one solution is to use a 
free software such as PowderCell. It allows you to convert a structure 
from one setting to another.
The method consists :
- convert case.cif in case.ins (ShelX format)
- load case.ins in PowderCell
- Clic Structure/Transform and choose the setting you want
- File/Save choose the new structure (save in .ins format)
- convert case2.ins in case2.cif

For the conversion from cif2ins and ins2cif, I'm using Diamond.

After changing the setting of the space group, you can convert your file 
in case2.struct and then it should work.

Just a remark, before any SCF calculations, at least check the nn 
distances in case2.outputnn (and compare these distances with the ones 
you expect).
If these distances are crazy, it clearly indicate that your structure is 
wrong due to setting problem or something else.

Regards

Xavier



Igor Djerdj a écrit :
> Dear Wien users,
> I am facing myself with the following problem. I want to calculate the 
> band structure for the compound VO(C6H5COO)2 which crystallizes in a 
> monoclinic system, space group No. 5, lattice type CXY. Now, the 
> problem is in a rather high number of independent atoms 20, and the 
> fact is the lattice type CXY is not supported with Wien 2k, according 
> to the manual, page 39. So, when I convert my cif file to struct file, 
> and then run initial programms like space group, it is then changed to 
> another monoclinic system, bt this time gamma is 152 deg, instead of 
> 90. Then, when I run scf all the time it is written gamma not equal 
> 90. Could someone suggest me how to proceed with such space group and 
> lattice type, how to treat the case from the beginning?
> Many thx,
> Igor
>  
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