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[abinit-forum] Spin of Platinum

From: Aaron Zhou <fishzhou@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] Spin of Platinum
Date: Thu, 23 Jul 2009 11:32:17 -0400
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Dear Sir/Madam,

I have a question, when I try to calculate the energy of Pt atom, I
can't get it done correctly. Because the electronic configuration of
Pt should be 5d9 6s, there are 2 unpaired electrons. But in the
output, the number of Spin up equals to that of Spin down (I have
already set it to a spin-polarized calculation) . Can some one tell me
what the problem is? How to set up the spin correctly?

Thanks a lot!!

Aaron

############
My input file:

kptopt 0
nkpt 1

toldfe1 1.0d-6
prtden1 1
nband1 72

acell 8 8 8 Angstrom
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

ntypat 1
znucl 78

nsppol 2
spinat 0.0 0.0 2.0

natom 1
typat 1
xangst
0.0 0.0 0.0

ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
nstep 200 # Maximal number of SCF cycles
diemac 10d6 # model DIElectric MACroscopic constant

[abinit-forum] Spin of Platinum, Aaron Zhou, 07/23/2009