25.01.2019 3:32, Tribhuwan Pandey wrote:
*Nd RMT: 2.44* RKmax: 9.33,
18.01.2019 0:19, Victor Zenou wrote:
> I used RMT=2.7 a.u. RMT*Kmax=8.5
Besides difference in Rkmax, there is a difference in Rmt between
Pandey's and Victor's calculation. Could this large Rmt be the main reason?
Best
If Ef is near the edge of a band, close to the bandgap then it would be a bad
conductor, since the bands would be quite flat (and the velocity of the
electrons is proportional to the slope of the band) and the DOS would be low,
so I would call it a semimetal
Did you reduce the RMTs? Until you do I expect GIGO.
On Thu, Jan 24, 2019 at 2:28 PM Victor Zenou wrote:
> Dear all Wien2k users
>
> Finally I used HDLOs for f and d electrons, lvns=6, TEMPS 0.002 as
> L.Marks mentioned. RMT*Kmax=8.5 as before.
>
>
> case.in1:
>
> WFFIL EF= 0.5 (WFFIL,
Dear all Wien2k users
Finally I used HDLOs for f and d electrons, lvns=6, TEMPS 0.002 as L.Marks
mentioned. RMT*Kmax=8.5 as before.
case.in1:
WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF)
8.50 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)
0.30 6 0 (GLOBAL E-PARAMETER
Dear wien2k users:
I have a question that does not have any relation with wien2k but I would
be grateful if you can answer me or send me a document:
When the fermi level passes slightly below the top of the valance band with
the presence of a wide gap, this indicates a metal or semimetalic
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