Respected Sir, As you said in the previous mail that due to Fe-O and O-O distance my molecule will not converge. 1) So to make it converge what are the changes I have to do? 2) How will it affect the molecule converge? Is there any relation between distance and converge?
Please help me to clear these point. Thanking you With regards Madhurya Research scholar BITS Pilani Goa Campus (INDIA) On Mon, Sep 11, 2017 at 12:19 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel < > madhurya.sv...@gmail.com> wrote: > > >> From where did you get this (*your input has Fe-O distance 0.17 A, O-O >> distance 0.28 A*)? >> > > from auxiliary code "dist.x", distributed with QE > > >> How this is creating the problem in my calculation? >> > > it will not converge > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g> > Phone +39-0432-558216, fax +39-0432-558222 > > -- *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
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