User Activity

  • Posted a comment on discussion Elk Users on Elk

    Hello every one, I have a small query. I need to know the Free appropriate software with which I can plot the Band Structure from BAND.OUT file.

  • Posted a comment on discussion Elk Users on Elk

    Thanks a lot Lars for your kind reply. It was really helpful. Stay blessed, Attique

  • Posted a comment on discussion Elk Users on Elk

    Thank you Lars for your reply, I am comparing the energies with a text book, ''Density functional theory, A practical introduction" by David S Sholl. (picture attached). The minimum energy he has calculated for Cu is -3.76ev/atom while when i convert my energy in eV it comes out to br -45,034.5eV/atom. Although he used VASP for his calculaions, but why there is a huge difference?

  • Posted a comment on discussion Elk Users on Elk

    hello everyone, I am new to elk. I am calculating Cu ground State energy, and the result I am getting is too large as compared to values available in litrature. The input file and the TOTENERGY.OUT files are attached. plz guide me if I am wrong somewhere.

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atiqqazi
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