The ABINIT Users Mailing List ( CLOSED )

[Flamingo Chu <zhuxg02@hotmail.com>]

Dear all,
     I am new to abinit programme. And here I have a problem when
do spin-orbit calculations. When I switch on spin-orbit
calculation by setting nspinor=2, the calculated bands are not splitted
as they should be.
     For example, I have use the following pb.in file to calculate tha band
structure of bulk lead (pb), but the calculated bands are not split at the
Gamma point.
 
==============

# Pb crystal - FCC

# number of dataset
 ndtset 2 #udtset 5 5
# getwfk -1

# spinor option
nspinor? 2
# usepaw 1
# pawspnorb 1
# intxc 1

# occupation 
occopt 7
tsmear 0.04

# k-points
kptopt1 1
ngkpt1 6 6 6
nshiftk1 4
shiftk1 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5
prtden1 1

# for band cal
iscf2 -2
getden2 -1
kptopt2 -3
nband2 30
ndivk2 10 12 17
kptbounds2 0.5 0.0 0.0
           0.0 0.0 0.0
           0.0 0.5 0.5
           1.0 1.0 1.0
tolwfr2 1.0d-12
enunit2 1

# lattice parameters
acell 3*9.14
rprim 0.0 0.5 0.5
      0.5 0.0 0.5
      0.5 0.5 0.0

# optimization of lattice constants
#optcell 1
#ionmov 3
#ntime 20
#dilatmx 1.05
#ecutsm 0.5

# types of atoms
ntypat 1
znucl 82

# info of atoms
natom 1
typat 1
xred 
      0.0 0.0 0.0

# planewave basis set
ecut 20

# exchange-correlation
# ixc 2

# SCF procedure
nstep 25
toldfe 1.0d-7
==============

    All your advices will be greatly appriciated.

    Best regards

Xiegang Chu

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