No, at the moment I do not have plans to implement that.
If I check their NiO-DOS, I'd claim it is still wrong, because from XES
spectra the O-p states should be BELOW the Ni-d, which is not the case
in DFT+U (+...)
On 03/24/2016 02:51 PM, Osama Yassin wrote:
Dear Prof Blaha and wien2k
Dear Prof Blaha and wien2k users,,
According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the experimental
band gap can be reproduced by using
Extended DFT + *U* + *V* method with on-site and inter-site electronic
interactions
See
I am interested in any information/links/citations to how much calculation
of optical phonon modes in ionic oxides depend upon the functional used
(LDA/GGA/mBJ etc). Thanks in advance.
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has
I noticed a small loss of spin in a calculation:
mBJ -eece
:MMTOT = 20.5
mBJ -eece -so
:MMTOT = 19.94719
The right answer is 20.
Is this a truncation error associated with the number of states used or an
issue such as incomplete orthogonalization in the scalapack calls in lapwso
-p ?
4 matches
Mail list logo