Hello everyone,
There is large number of list for a pseudopotential. So how we can choose that which pseudopotential we have to use for a calculation.
Like pseudopotential for GGA and LDA.
Also how we can do GGA and LDA calculation in espresso? Is it totally depends upon the pseudopotential we choose or we have to specify any block in input file for GGA calculation.
If anyone has some material related to it then please share , so that it may be helpful for everyone who is having the same question in mind.
Thnaks,
Abhinav Nag
Hi..
The choice of the either LDA or GGA is included in the pseudopotential you pick. There is a nomenclature that makes it easy to know which is which. Example : C.pz-vbc.UPF is a norm conserving pseudo within Perdew-Zunger (LDA) exch-corr according to Von Barth-Car method.... You can always browse the UPF file to know everything about the pseudopotential of your choice. THE MOTTO is: use at your own risk !!!!
In addition to above, I would like to add that also determining which electrons are treated as valence is very important and basic subject. Here in general the less core electrons the more accurate results, but also more time consumption of your DFT calculation.
Sometimes you need to get some weird state like hole in lower shell to find out specific behavior of your system of interest.
Check your private messages, I've written something adequate.
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