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Dear Igor,<br>
<br>
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).<br>
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).<br>
<br>
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. <br>
Similarly, you have to interchange y and z coordinates. <br>
<br>
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. <br>
The method consists :<br>
- convert case.cif in case.ins (ShelX format)<br>
- load case.ins in PowderCell<br>
- Clic Structure/Transform and choose the setting you want<br>
- File/Save choose the new structure (save in .ins format)<br>
- convert case2.ins in case2.cif<br>
<br>
For the conversion from cif2ins and ins2cif, I'm using Diamond.<br>
<br>
After changing the setting of the space group, you can convert your
file in case2.struct and then it should work. <br>
<br>
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). <br>
If these distances are crazy, it clearly indicate that your structure
is wrong due to setting problem or something else.<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
Igor Djerdj a écrit :
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<div><font face="Arial" size="2">Dear Wien users,</font></div>
<div><font face="Arial" size="2">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?</font></div>
<div><font face="Arial" size="2">Many thx,</font></div>
<div><font face="Arial" size="2">Igor</font></div>
<div> </div>
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