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 <vivek...@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.christhunath...@nuigalway.ie > Phone: +353 899811181, +91 9600752742 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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