Dear Bin,
Thank you very much for your post. Sorry for my late reply.
Yes, now the RHO has hexagonal symmetry. That is, the rho_xx roughly equals to rho_yy, but different from rho_zz. I don't know if this guarantee that the code works for hexagonal lattice.
Sincerely
Peng
Search found 4 matches
- Mon Oct 12, 2015 10:53 am
- Forum: Response calculations
- Topic: Error warning in calcuation of transport of iron
- Replies: 2
- Views: 3949
- Mon Sep 28, 2015 1:54 am
- Forum: Response calculations
- Topic: Error warning in calcuation of transport of iron
- Replies: 2
- Views: 3949
Error warning in calcuation of transport of iron
Dear Abinit user, I am a new user of Abinit. My Abinit version is 7.10.4. I am doing temperature dependent resistivity calculation of hexagonal close packed (HCP) iron. By following the tutorial, m, I were able to get resistivity of HCP iron in file Iron.out_ep_RHO. However the head of this file giv...
- Fri Aug 21, 2015 4:09 pm
- Forum: Response calculations
- Topic: Bug message in GKK calculation
- Replies: 1
- Views: 2698
Re: Bug message in GKK calculation
Dear all, As continuation of previous post, when I compile code as serial, that is use FC=ifort, I won't get the bug message anymore. So the error when read in electron density is somehow related to MPI. Probably it is a problem of my MPI build, or there is a bug ... Thanks! Peng Zhang Carnegie Inst...
- Fri Aug 21, 2015 12:30 am
- Forum: Response calculations
- Topic: Bug message in GKK calculation
- Replies: 1
- Views: 2698
Bug message in GKK calculation
Hello everyone, I am a new user of Abinit. I am trying to do DFPT+PAW+LDA calculation of transport properties of hexagonal close packed (HCP) iron. My Abinit version is 7.10.4. I could repeat the tutorial on electron-phonon calculation of Al. But for HCP iron, I got following bug message in log file...