Dear Dr. Giuseppe, Here I attached the input file for your kind reference. Please have a look and suggest the modifications I should do in the script for successful completion of calculation.
Awaiting your reply, B. S. Bhushan, Ph.D scholar, ABV-IIITM Gwalior, India. On Mon, Oct 23, 2017 at 12:40 AM, Giuseppe Mattioli < [email protected]> wrote: > > Then you are more entitled than me in providing useful and detailed > instructions to new and inexperienced users that may help solving > their problems, rather than generic and not very useful statements. > Sincerely > Giuseppe > > Jalil Mahdizadeh <[email protected]> ha scritto: > > > The most strangest thing is that you believe there are just 1 reason for > > broblem in diagolalization. I can write a whole book chapter about the > > possible causes. > > > > ------------------------------------------ > > S. J. Mahdizadeh > > > > On Oct 22, 2017 4:33 PM, "Giuseppe Mattioli" < > [email protected]> > > wrote: > > > >> > >> Dear Bhushan > >> Please forget about strange suggestions received in previous messages. > >> Difficulties in diagonalization such as that reported in your message > >> depend almost always on 1) badly wrong structures and/or 2) poor > >> convergence of basis set. It is impossible to say more if you don't > >> attach any input file, and this should definitely be the best practice > >> when reporting errors and/or asking for help in this forum. > >> HTH > >> Giuseppe > >> > >> B S Bhushan <[email protected]> ha scritto: > >> > >> > Dear Expert, > >> > > >> > I was getting the below error while trying to vc-relax a doped > graphene. > >> > can you please suggest why is it occurring?? > >> > > >> > > >> > iteration # 9 ecut= 30.00 Ry beta=0.70 > >> > Davidson diagonalization with overlap > >> > > >> > > >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >> %%%%%%%%%%%%%%%%%% > >> > Error in routine cdiaghg (261): > >> > problems computing cholesky > >> > > >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >> %%%%%%%%%%%%%%%%%% > >> > > >> > stopping ... > >> > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22 > >> > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20 > >> > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 > >> > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 > >> > > >> > > >> > > >> > > >> > Sincerely, > >> > > >> > B S Bhushan, > >> > Ph.D scholar, > >> > ABV-IIITM Gwalior, India. > >> > >> > >> > >> GIUSEPPE MATTIOLI > >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > >> Via Salaria Km 29,300 - C.P. 10 > >> I-00015 - Monterotondo Scalo (RM) > >> Mob (*preferred*) +39 373 7305625 > >> Tel + 39 06 90672342 - Fax +39 06 90672316 > >> E-mail: <[email protected]> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
PnP_new.in
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