On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel <[email protected]> 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 Phone +39-0432-558216, fax +39-0432-558222
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