Hi all,
I am looking for a code or package to calculate density of state in metal (Mg alloy). Previously I used VASP but it is not reliable for high energy states. Also, I see many others using VASP to calculate lattice parameters and energy, but using another code to calculate density of states.
What will you do when you calculate DOS? What's the advantages compared with VASP?
Any suggestions will be appreciated.
Thanks in advanced!
If you want justb the DOS then you should look for some code based on TB-LMTO. I think there are a few codes freely available.
If you need to calculate unoccupied states you may need to go beyond standard DFT.
You could, for instance, use the GW method or time-dependent DFT - implemented in Yambo, QuantumEspresso, and Octopus.
Have you tried using Quantum Espresso? I think you should as it is quite easy to use.
Dear Sayed Razee,
Thank you for your suggestion.
I am a novice in first principles calculation, so can you tell me some advantages about LMTO method? Is it more reliable for metal or some aspect?
Thank you!
Sincerely,
Yixian
Dear Mads Engelund,
Thank you for you detailed advice.
I will try Quantum Sepresso first... this code is also recommended by Jephthah Iyaro and I guess it can work well.
Sincerely,
Yixian
Dear Jephthah Iyaro,
Thank you! I will give a try on Quantum Sepresso. I always use VASP before.
Sincerely,
Yixian
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