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
