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

[Lorenzo Paulatto]

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
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