Make sure your pseudo files are read properly, named correctly. Then repeat the calculation again.
On Thu, Jul 16, 2020 at 11:37 AM Vivek Christhunathan <[email protected]> wrote: > 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: [email protected] > Phone: +353 899811181, +91 9600752742 > > > > On Thu, Jul 16, 2020 at 11:29 AM Pooja Vyas <[email protected]> > 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 <[email protected]> >> 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: [email protected] >>> Phone: +353 899811181, +91 9600752742 >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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