[QE-users] [QE-GPU] Input is ignored in vc-relax calculation

[Lorenzo Paulatto]

Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS?

-- 
Lorenzo Paulatto

On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <yuvamb16 at gmail.com> wrote:

> Hey,
> I am running my vc-relax calculation on google colab through cuda compiled
> QE and it is showing error like -
> Serial multi-threaded version, running on 1 processor cores Fft bands
> division: nmany = 1 Reading input from espresso.opt.in ignored ignored
> ignored ignored ignored ignored ignored ignored ignored ignored ignored
> ignored ignored ignored ignored
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine card_atomic_positions (2): ATOMIC_SPECIES must be present
> before
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ... Warning: ieee_inexact is signaling 1
>
> I tried some other calculations and a relax calc of lesser atoms (23
> atoms) also give same error but scf cal of 2 Si atoms works successfully.
>
> Please, someone, help
> Regards Yuvam
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