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

[Vivek Christhunathan]

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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