Re: [Wien] proper k-points for Nd

2019-01-24 Thread Lyudmila Dobysheva
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

Re: [Wien] Metal or semimetal

2019-01-24 Thread delamora
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

Re: [Wien] proper k-points for Nd

2019-01-24 Thread Laurence Marks
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,

Re: [Wien] proper k-points for Nd

2019-01-24 Thread Victor Zenou
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

[Wien] Metal or semimetal

2019-01-24 Thread Wien2k User
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