Hi, I am quite new for DFT calculations. Having downloaded the quantum espresso package, I have just done a couple of total energy SCF calculations and Relax calculations. I have read in some articles that we have numerous of Exchange Correlation Functionals that we can use to increase accuracy.
My question is how to practically include a new Exchange correlation functional in my input file? Do I have to download some codes? Should I use different Pseudopotentials?
And how to change the type of basis set we are using (currently I'm using a Plane Wave basis set)?
Please Enlighten me!!!
Assuming you still want to use a "normal" functional, you just specify it as described here:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm391
Dear Hannah,
Quantum ESPRESSO works with an input script describing
the calculation and pseudopotential files, and produces
1- stdout summary output from run
2- .wfc wavefunction (binary format)
3- .save/ directory of output for visualization
4- charge-density.dat charge density (binary)
5- data-file.xml detailed XML formated output
6- *.UPF pseudopotential files (name depends on pp type)
7- eigenval.xml eigenvalues (energy) at each k-point
Note that the choice of LDA or GGA approximations is included in the pseudopotential (pp) file you choose (*.UPF). There exist a nomenclature to know this. For example; the C.pz-vbc.UPF file has a norm conserving pp with Perdew-Zunger (LDA) funtional according to Von Barth-Car model. Browse the *.UPF file to know the type of pp's. Overrides the value read from pp file, with your choice. See Modules/funct.f90 for allowed values.
Best wishes
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