Respected Sir, From where did you get this (*your input has Fe-O distance 0.17 A, O-O distance 0.28 A*)? How this is creating the problem in my calculation? Can you please explain little bit more.
Thanking you Madhurya BITS Pilani Goa Campus , India On Sun, Sep 10, 2017 at 7:03 PM, Paolo Giannozzi <[email protected]> wrote: > On Sat, Sep 9, 2017 at 8:36 AM, Madhurya Chandel <[email protected] > > wrote: > > I have used CIF file no. 5910028 to get atomic position and other details >> using virtual NanoLab. >> > > your input has Fe-O distance 0.17 A, O-O distance 0.28 A > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
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