Search found 4 matches
- Wed Dec 21, 2011 2:41 pm
- Forum: Ground state
- Topic: Self-consistent determination of U in abinit and QE
- Replies: 5
- Views: 3981
Re: Self-consistent determination of U in abinit and QE
Thank you for yours answers!
- Mon Dec 12, 2011 2:38 pm
- Forum: Ground state
- Topic: Self-consistent determination of U in abinit and QE
- Replies: 5
- Views: 3981
Re: Self-consistent determination of U in abinit and QE
You have to do some maths to interpret the results yielded by abinit. For instance for bcc Fe you should not use directly the value given, which is too large. . Hi, Thank for your reply! What do you mean with "do some maths to interpret the results"? The tutorial does not mention at all t...
- Wed Dec 07, 2011 2:27 pm
- Forum: Ground state
- Topic: Self-consistent determination of U in abinit and QE
- Replies: 5
- Views: 3981
Self-consistent determination of U in abinit and QE
Hello, I would like to know if the implementation of the linear response method to calculate U has been tested in comparison with other codes. This method is also implemented in Quantum Espresso (QE). According to the abinit tutorial, U for bcc Fe is ca. 7.9eV whereas I get 2.2eV from QE. Even if XC...
- Thu Jun 09, 2011 11:33 pm
- Forum: Link to other codes
- Topic: Compatibility of libXC, abinit, and atompaw
- Replies: 8
- Views: 7274
Re: Compatibility of libXC, abinit, and atompaw
Hello, abinit team, I want to use a PAW data generated with a XC functional from the Libxc library. But I get the message pawxcm.F90:199:WARNING Note that no xc is applied (ixc=0) I found that the internal variable xclevel is set to 0 instead of 1 during the calculation. And according invars2.F90 , ...