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

[Vivek Christhunathan]

Dear Mona,

Yes, I have been using the same QE version (6.4.1) for all my calculations.
Thing is I am not getting .xml file in my out directory. Since I have
carried out many calculations so far, but it's happening for this
calculation alone.

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 6:11 PM Mona Asadinamin <Mona.a at uga.edu> wrote:

> 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 <mona.a at uga.edu>u <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 <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
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> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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