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 <saja.mahdiza...@gmail.com> 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" <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 >> 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
