Search found 3 matches
- Mon Jul 06, 2015 3:46 pm
- Forum: Ground state
- Topic: 'magnetization' problem in the DFT+U
- Replies: 1
- Views: 2767
'magnetization' problem in the DFT+U
Dear All, There is a problem when I do a ground state calculation of Eu2+ doped compound. There are 7electrons in the 4f state of Eu2+ ion. Thus, the 'magnectization' should be equal to 7. However, In my calculation, magnetization=1 was obtianed. How I can do for deleting such error? In the calculat...
- Tue Apr 07, 2015 12:01 pm
- Forum: Link to other codes
- Topic: A bug in a spin-orbit coupling calculation, with nspden = 1
- Replies: 1
- Views: 3317
A bug in a spin-orbit coupling calculation, with nspden = 1
Dear all, Recntly, I meet a bug in a band structure calculation of rare earth compound, in which the DFT+U method is used. The problem is related to the spin-orbit coupling. The bug message is shown as following: invalid sizes for noccmmp ! src_file: m_pawdij.F90 src_line: 3500 ... My input files re...
- Thu Oct 16, 2014 3:36 pm
- Forum: Link to other codes
- Topic: A question of Born effective charge
- Replies: 0
- Views: 3808
A question of Born effective charge
Dear abinit users, I just try to calculate the phonon band structure of CaO, using the PAW psp. There are two question make me confused: 1. why there is a problem about the Born effective charge, when we use the PAW psp? 2. why the above problem only exists at the Gamma point? I have calculate the c...