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

[Pooja Vyas]

Make sure your pseudo files are read properly, named correctly. Then repeat
the calculation again.


On Thu, Jul 16, 2020 at 11:37 AM Vivek Christhunathan <vivekppn at gmail.com>
wrote:

> Hi Pooja,
>
> Thanks for the response.
>
> Yeah, to avoid this kind of issue I always put my pseudo files in the same
> directory ('./'). So what will be the solution to this problem? should I do
> this calculation again from the beginning?
>
> 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
>
>
>
> On Thu, Jul 16, 2020 at 11:29 AM Pooja Vyas <poojavyas595 at gmail.com>
> wrote:
>
>> 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
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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