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- From: 889180013@s89.tku.edu.tw
- To: forum@abinit.org
- Subject: total occupation numbers in spin system
- Date: Wed, 22 Dec 2004 16:47:28 +0100
Dear Abinit users,
I have a question about the occupation number in
spin polarized calculation. I think that total occupation
numbers should be the number of kpoints times number of
electrons per unit cell in any kinds of systems. When I
test ./Test/v3/t15.in it sums to 8 electrons for Fe atom
even I change the kpt to 0.5 0.0 0.0 from 0.0 0.0 0.0.
But if I try to increase the numner of kpoints (3x3x3,that
is 6 special k-points), the sum of occupation number is
not 48 electrons. I get 49.07 electrons. Is it OK?
I need some comment.
Regards,
Jerome
This is my input file:
# Fe atom in a big box
# Perform the computation of the Gamma dynamical matrix.
ndtset 2
#Dataset 1 : SCF
tolvrs 1.0d-13
nstep 30
#Dataset 2 : RF at q=0 0 0 (this is always needed for IFCs)
#Common data
ecut 22
acell 3*6.50
rprim 0 .5 .5 .5 0 .5 .5 .5 0
ixc 1
natom 1
nband 10
nsppol 2
spinat 0.0 0.0 4.0
ntypat 1
occopt 4
nkpt1 1
kpt1 0.5 0.0 0.0
kptopt2 1
ngkpt2 3 3 3
# test in periodic crystal case
wtk1 1.0
typat 1
xred 0.0 0.0 0.0
znucl 26.0
- total occupation numbers in spin system, 889180013, 12/22/2004
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