I have run your job and cannot reproduce your problem On Tue, Sep 12, 2017 at 12:55 PM, Madhurya Chandel <madhurya.sv...@gmail.com > wrote:
> Respected Sir, > > One more thing I am still not able to get the solution of the error > > forrtl: severe (24): end-of-file during read, unit 27, file > /home/f2013877/QE/Madhurya/pwscf.update > Image PC Routine Line Source > pw.x 0000000000B8E509 Unknown Unknown Unknown > pw.x 0000000000BC68CD Unknown Unknown Unknown > pw.x 0000000000BC492E Unknown Unknown Unknown > pw.x 000000000044061C extrapolation_mp_ 63 > update_pot.f90 > pw.x 000000000040679A run_pwscf_ 146 > run_pwscf.f90 > pw.x 00000000004064A5 MAIN__ 30 > pwscf.f90 > pw.x 000000000040641E Unknown Unknown Unknown > libc.so.6 00007FF3CA052B15 Unknown Unknown Unknown > pw.x 0000000000406329 Unknown Unknown Unknown > > > Why this "pwscf.update" file is generating after getting incomplete output > file along with above mention error? > > Thanking you > > With regards > Madhurya > Research scholar > BITS Pilani Goa Campus (INDIA) > > > > On Tue, Sep 12, 2017 at 4:16 PM, Madhurya Chandel < > madhurya.sv...@gmail.com> wrote: > >> 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 <+39%200432%20558216>, fax +39-0432-558222 >>> <+39%200432%20558222> >>> >>> >> >> >> -- >> >> *Madhurya Chandel* >> >> *Research Scholar * >> >> *Department of Chemistry * >> >> *BITS PILANI, GOA campus* >> >> *+91-7507546773 <+91%2075075%2046773>* >> > > > > -- > > *Madhurya Chandel* > > *Research Scholar * > > *Department of Chemistry * > > *BITS PILANI, GOA campus* > > *+91-7507546773 <+91%2075075%2046773>* > -- 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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