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: [email protected] Phone: +353 899811181, +91 9600752742 On Thu, Jul 16, 2020 at 6:11 PM Mona Asadinamin <[email protected]> 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:[email protected] <[email protected]>u <[email protected]> > > > > ------------------------------ > *From:* users <[email protected]> on behalf of > Lorenzo Paulatto <[email protected]> > *Sent:* Thursday, July 16, 2020 3:22 AM > *To:* [email protected] <[email protected]> > *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: [email protected] > > <mailto:[email protected] <[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 > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > 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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