[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

[Bramha Pandey]

Dear Prof. Paulatto Sir, Thanks for your prompt response.
As i have tried to increased the ecutrho=1020 (approx 16 times larger) and
run with nrXX and nr1sXX as above setting it is working. But If i was
trying to do calculation without nrXX at ecutrho=1020, same error occurred.
That's why i have used the nrXX with doubt of such hard grid value and so
high ecutrho :((


On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 04/06/2013 08:01 AM, Bramha Pandey wrote:
> >     ecutwfc = 65,
> >     ecutrho= 720,
> > nr1=120, nr2=120, nr3=120,      >>>>firstly i have taken it 80x80x80
> > nr1s=100, nr2s=100, nr3s=100,  >>>  and 40x40x40 but same error
>
> Dear Bramha,
> why are you setting the nrXX parameters by hand? Normally they are
> determined by ecutwfc and ecutrho; it is not necessary to specify them
> unless you are missing some symmetry operation, and even then only as
> little as possible.
> The values yuou are (were) setting are 3 (2) times larger than the
> default..
>
> Does the code work properly if you let nrXX alone?
>
> best
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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