Questions tagged [dos]

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8
votes
1answer
140 views

Spin polarized DFT calculation in Quantum ESPRESSO

I am trying to run spin polarized DFT calculation on system Ti2FeSn. I am doing vc-relax calculation to relax the unit cell but having problem to converge total energy. Total magnetization is also ...
9
votes
2answers
369 views

Plotting density of states of Fe(BCC) using Quantum ESPRESSO

I have run the DFT calculation and plotted DOS of Fe(BCC) in Quantum ESPRESSO. I have attached the plot: (click on image to see clearly) But It's a wrong plot as it is not matched with the referenced ...
16
votes
2answers
670 views

What are some good band-structure/DOS plotting tools/styles?

I am currently using p4vasp for drawing DOS and band-structure plots, but it is not much handy in modifying the OUTPUTS. Could you please suggest any other good software or tools for that?