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" <giuseppe.matti...@ism.cnr.it> 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 <ecebhus...@gmail.com> 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: <giuseppe.matti...@ism.cnr.it> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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