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 <[email protected]> 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 <[email protected]> > wrote: > >> 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 >> <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* > -- *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
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