Modeling complex magnetic systems
aarondesk
aaro... at gmail.com
Sat Sep 22 03:18:49 UTC 2012
Hello,
I am trying to run a metal oxide (Mn3O4) which has a complicated spin
state. There are Mn atoms with 2+, 3+ (all spin alpha), and 3+ (all spin
beta). I am trying to specify the spins using the keywords under KIND. Mn
atom has 4s2 3d5 configuration, with d electrons all spin alpha (high
spin). Mn2+ has 3d5 configuration, and Mn3+ has either 3d4 (all alpha) or
3d4 (all beta). O becomes O2-, or 2s2 2p6.
I am trying to follow the example discussed here:
https://groups.google.com/forum/#!topic/cp2k/8fTVlCEjSME/discussion
For Mn2+, I want to remove all beta electrons, remove 2 from alpha s
states, and add 5 to alpha d states, which when divided by 2, should give
3d5 for alpha electrons. Unfortunately CP2K always give NaN for the energy
of the alpha wavefunction when trying to calculate the initial guess
wavefunction, which makes the whole calculation fail.
Can anyone give some suggestions?
Below is the input I have tried.
&KIND Mn2
ELEMENT Mn
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q15
&BS
&ALPHA
NEL -2 5
L 0 2
N 4 3
&END
&BETA
NEL -2 -5
L 0 2
N 4 3
&END
&END
&END KIND
&KIND Mn31
ELEMENT Mn
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q15
&BS
&ALPHA
NEL -2 3
L 0 2
N 4 3
&END
&BETA
NEL -2 -5
L 0 2
N 4 3
&END
&END
&END KIND
&KIND Mn32
ELEMENT Mn
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q15
&BS
&ALPHA
NEL -2 -5
L 0 2
N 4 3
&END
&BETA
NEL -2 3
L 0 2
N 4 3
&END
&END
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&BS
&ALPHA
NEL 2
L 1
N 2
&END
&BETA
NEL 2
L 1
N 2
&END
&END
&END KIND
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