QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Navdeep on November 19, 2016, 14:58

Title: Problem with Bandstructure
Post by: Navdeep on November 19, 2016, 14:58

Hi

I am trying to calculate the band structure of halite.
I am getting the following error in the output file.

Error in routine pw_readfile (1):
     error opening xml data file

Initially I have made a folder named halite to store expected calc.save folder and calc.wfc file.
I have attached the file that I am trying to run. Please go through and help me to rectify the errors.

Title: Re: Problem with Bandstructure
Post by: Petr Khomyakov on November 19, 2016, 17:15

Please go through the tutorial at http://docs.quantumwise.com/tutorials/espresso_bs_dos/espresso_bs_dos.html on how to calculate and plot the band structure, using VNL and Quantum Espresso,

Title: Re: Problem with Bandstructure
Post by: Navdeep on November 20, 2016, 12:01

Thanks Petr for your advice. Now I am able to visualise the bandstructure file.

I was previously not running the self-consistent calculation. And also making a mistake of using different prefix, i.e., 'pwscf' and 'calc'.
I hope my analysis is not incorrect.

Now I am trying to do the DOS calculation. But it is showing the following error.

Error in routine dos (1):
     reading dos namelist

Initially I successfully run the nscf file(see attachment) for halite. But the DOS file shows the error.
I have attached the file that I am trying to run. Please go through and help me to rectify the errors.

Title: Re: Problem with Bandstructure
Post by: Navdeep on November 20, 2016, 13:01

However I am successfully able to generate band structure and DOS file for Aluminium. Please see the attachments.

Title: Re: Problem with Bandstructure
Post by: Petr Khomyakov on November 20, 2016, 15:37

This error comes from the Quantum Espresso routine dos.x that calculates DOS, so it has nothing to do with DOS plotting in the VNL as such. I see nothing obviously wrong in the QE input file for DOS calculation.  You may try to adjust the Al dos input file (which works as you say) for halite. Maybe your text editor has added something hidden in the halite_dos.in file, i.e., there might be something wrong with text formatting, and the dos.x is reading something it is not supposed to be in the dos input file. This is just my guess.

Title: Re: Problem with Bandstructure
Post by: Navdeep on November 28, 2016, 09:52

Thanks Petr for your inputs.
Today I am not able to run any DOS calculation. It is little frustrating.
How to deal with test formatting thing if this is the cause of my worries?

Do we have another way to get DOS calculation plot?

Title: Re: Problem with Bandstructure
Post by: Petr Khomyakov on November 28, 2016, 14:54

Try using a different text editor, and make the dos input file from scratch.

Title: Re: Problem with Bandstructure
Post by: Navdeep on December 5, 2016, 13:01

I am still not able to go through the problem.

One observation I can note that the nscf file takes longer time to run as compared to one shown in the video.
Can we deduce anything from that?

Title: Re: Problem with Bandstructure
Post by: Anders Blom on December 5, 2016, 16:05

This is an issue with running Quantum Espresso, so I recommend you ask on their website for help. This website is mainly for discussions on ATK and VNL.