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

[Mona Asadinamin]

Dear Vivek;

Are you sure you are using the same QE version for your nscf calculations? Sometimes .xml files are not compatible among different versions.


Best regards;

Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
--------------------------------------
Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz at gmail.com>
Sent: Thursday, July 16, 2020 3:22 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] error in routine pw_readschemafile (1): xml data file not found

[EXTERNAL SENDER - PROCEED CAUTIOUSLY]


Hello Vivek,
there could be a number of possible causes, but it is impossible to tell
because you provide no detail whatsoever. Please always provide full
input and output of all the steps that led to the error, and the
specific commands used to run the code.

kind regards

On 7/16/20 7:46 AM, Vivek Christhunathan 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
> <mailto:v.christhunathan1 at nuigalway.ie>
> Phone: +353 899811181, +91 9600752742
>
>
> _______________________________________________
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--
Lorenzo Paulatto - Paris
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