hi
atom routine is sensitive to pp file format..
Try to start with a correct format file ,and modify its parameters..
hope help
regards.
hai-ping
On 11/7/06, Saswata Bhattacharya <[EMAIL PROTECTED]> wrote:
Dear all,
i am trying to run atom program for Boron Pseudopotential and my .tm2.inp
file looks like ----
pg Boron
tm2 3.0
n=B c=ca
0.0 0.0 0.0 0.0 0.0 0.0
1 3
2 0 2.00 0.00
2 1 1.00 0.00
3 0 0.00 0.00
3 1 0.00 0.00
1.60 1.60 1.60 1.60
now with this i cant able to get .psf file,if anybody shows me the point
where i am doing the mistake i will be highly thakful to him...
Regards,
Saswata Bhattacharya
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