UT theoretical chemistry code forum

Dear Sir,

I was trying to use cif2pos.pl script for converting the cif file collected from ICSD to POSCAR file used in VASP. However, I couldn't do it. Could you please provide me, if latest version of this script is available.
It seems the code available with me from your website is only considering the atoms present in cif file but not all atoms in unit cell, if I am not wrong.

Thanks and Best Regards,
Phani Kanth

The script right now only converts cif files that are in p1 symmetry. If you send me your cif file I will attempt to see what is going on. The most current version can be checked out in svn. http://theory.cm.utexas.edu/henkelman/code/

hi
I was trying to convert this cif file to POSCAR ..
but it doesnt work properly ..
hope to get some help
the cif file is zipped

The present version of the script does not check for the order of columns printed in the cif file. The script works with cif files generated by "Crystal Maker".

The difference between the file you have "generated by Materials Studio" and the file "generated by Crystal Maker" is the occupancy factor column. Try this:

** checkout the latest version of the script (redefined alpha, beta and gamma)**

Move the occupancy column (last column in the block with atom symbols, coordinates etc) to the place before coordinates. The new order will be Atom number, Atom symbol, Occupancy, x, y, z ,... and so on. Also change the order printed above to work with other visualizers.

Run the script. Use some visualizer to see if both files are same.
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Attached is the converted file. Looks good to me. Please check it.

I will try to update the script to work with both versions.

Phani

hi ...
thank you very much for the reply ..
Pls do drop a msg in the forum once u have updated the code ..
thanks once again

dear Phani
the script which i have downlaoded from the site has one more small issue also ...
the lattice vectors are not being generated properly ... v2[1] ; v2[2] and v3[1] and v3[2] had to be interchanged in the downloaded script to get them right ..

but u have managed to generated it right ..

so pls let me know whatz the issue ...

The definitons of Alpha, beta and gamma in the script follow the convention in "pos2con" script. I modified the "cif2pos" script to match the values with the ones read from the cif file. I thought this issue was resolved. I will look into it again.

Thanks,
Phani