[QE-users] error in routine pw_readschemafile (1): xml data file not found

[Pooja Vyas]

Sometimes, this may happen if there is an issue in reading the pseudo files
from the pseudo directory.

On Thu, Jul 16, 2020 at 11:17 AM Vivek Christhunathan <vivekppn at gmail.com>
wrote:

> Hello Everyone,
>
> Greetings!!!
>
> I am trying to do DOS calculation for 2x2x1 supercell of anatase TiO2
> which consist of 48 atoms. I have done successful run out calculations for
> vc-relax and scf calculations. But when I tried to do nscf calculation I
> have been facing with the following error.
>
> *************************************************************
> error in routine pw_readschemafile (1): xml data file not found
> *************************************************************
>
> Usually, this kind of error only occurs If we miss out 'from_scratch'
> option in the 'restart_mode'. But I have been using 'from_scratch' option
> from the beginning of my calculation. I was so confused about this problem.
>
> Your response is highly appreciated.
>
> Thanks in advance.
>
> Kind Regards,
>
> Vivek C
>
>
> __________________________________
>
> Vivek Christhunathan
>
> PhD researcher
>
> Mechanical Engineering
>
> College of Engineering and Informatics
>
> Room 2053
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway
>
> Ireland
> E-mail: v.christhunathan1 at nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
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