The charge density is positive. Only the spin density can be negative.
Here -0.002 is simply the small numerical error on the charge density
values, not a problem.
Le 10/04/2013 11:14, Swetarekha Ram a écrit :
Thank You Sir,
FOR YOUR REPLY
To get the details of the system, I have edited
Although I am not specialist in the explicit calculation of the U
parameter, my simple remark is that 4.5 eV is a pretty good value for
U(Fe) in LDA+U schemes.
See also the excellent paper by Zhou et al., PRB 70, 235121 (2004).
Unscreened atomic values might be as high as 24 eV (ionization
A message such as NN-DIST=0.59 indicates most probably that you have
an error in either unit cell parameters or atomic positions. Besides,
0.59 bohr is an unrealistic bond length (by far, except if your research
topic is fusion physics..)
Ghosh SUDDHASATTWA a ?crit :
Dear Wien2k users,
I
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