Search found 3 matches
- Mon Oct 26, 2015 5:09 am
- Forum: Ground state
- Topic: Supported version of LibXC library
- Replies: 0
- Views: 1611
Supported version of LibXC library
Dear all, I plan to use the Grimme functional with C6 vdW term supported by LibXC. If I set ixc=-170 and run it in the latest version of ABINIT with v.2.0.3 of LibXC (the latest version supported by ABINIT), it was terminated with the error that KXC was not availabel for GGA XC in LibXC. I am wonder...
- Mon Sep 28, 2015 5:43 pm
- Forum: Ground state
- Topic: Calculation of atom-resolved DOS
- Replies: 3
- Views: 3530
Re: Calculation of atom-resolved DOS
raul_l wrote:What's wrong with simply calculating the PDOS and summing over l-channels for each atom?
Hi Raul,
Thank you for your reply. My question actually is that can PDOS results from each l channel directly sum to the total atom-resolved DOS?
Regards,
MC
- Sun Sep 27, 2015 3:16 pm
- Forum: Ground state
- Topic: Calculation of atom-resolved DOS
- Replies: 3
- Views: 3530
Calculation of atom-resolved DOS
Dear all, I am a new ABINIT user. When I set prtdos=3, I can get the angular-momentum (l=0,1,2,3) projected DOS per atom. However, my goal is to calculate the partial DOS of each atom (including all orbitals), which has been widely studied in references. My question is that is there any VARIABLE in ...