Quantum ESPRESSO

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6:11 AM

Q: How to calculate spin density in Quantum ESPRESSO?

I would like to ask how to calculate spin density like shown in Fig 2f in this paper using Quantum ESPRESSO? A simple tutorial/example will be appreciated

quantum-espresso

13 hours later…

QE Maillist

6:48 PM

users: [QE-users] Which atomic basis for PDOS calculations

posted on March 06, 2023

2023/03/06 -- Joshua J. Kas

QE Maillist

7:14 PM

users: Re: [QE-users] Which atomic basis for PDOS calculations

posted on March 06, 2023

2023/03/06 -- Paolo Giannozzi

1 hour later…

QE Maillist

8:31 PM

users: [QE-users] Strange behavior of projwfc.x

posted on March 06, 2023

2023/03/06 -- Giovanni Cantele

Camilla

8:41 PM

@Earman yeah helpful thank you :) but I was talking about the matrix of the CELL_PARAMETERS not matrix of Cartesian coordinates

EspressoFinder

9:17 PM

Q: What's the appropriate method to create a supercell for Quantum ESPRESSO?

I created a CIF file using the experimental parameters of my material then I used it to create my input file of the unit cell using Cif2Cell. After that I relaxed the structure using 'vc-relax'. If I want to create a supercell (of the same unit cell)to introduce a defect, do I have to use the CIF...