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

[Vivek Christhunathan]

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
>>
>> _______________________________________________
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> _______________________________________________
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