Respected Sir,
thanks a lot for replying me.actually i am very much new in this field and so
i didnt able to get the meaning what you have suggested me.I got one mistake
that i have done is that the no of valence orbital that is there in the line #
5,but what did you mean by pp file format and what r those parameters that
should be modified?please reply,
regards,
Saswata Bhattacharya.
lan haiping <[EMAIL PROTECTED]> wrote: 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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