[Pw_forum] Error optmizing doped graphene

[Giuseppe Mattioli]

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.mahdizadeh at 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.mattioli at 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 <ecebhushan at 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.mattioli at ism.cnr.it>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at 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.mattioli at ism.cnr.it>