Search found 3 matches
- Mon Jun 30, 2014 4:26 pm
- Forum: Ground state
- Topic: BUG? in PAW-U ground state properties for CoO system
- Replies: 5
- Views: 4602
BUG? in PAW-U ground state properties for CoO system
Hello, We are expecting that the attached two input files (output also attached) should be producing the same results. These are PAW+U ground state calculations on the CoO system. The main differences in the input files being nsppol 2 nspden 2 nspinor 1 in CoO-1.in nsppol 1 nspden 4 nspinor 2 in CoO...
- Mon Jun 23, 2014 12:58 pm
- Forum: Improving ABINIT
- Topic: use of berry_linemin [SOLVED]
- Replies: 3
- Views: 6651
Re: use of berry_linemin [SOLVED]
OK, thanks for the info.
- Fri Jun 20, 2014 12:20 pm
- Forum: Improving ABINIT
- Topic: use of berry_linemin [SOLVED]
- Replies: 3
- Views: 6651
use of berry_linemin [SOLVED]
Hello, I noticed that the berry_linemin subroutine does not have any 'PARENTS' listed, a quick check of the code also does not return any calls to berry_linemin but maybe I missed something. Can anyone tell me if this is true and, if so, should development work include modifications to berry_linemin...