[CP2K:6868] NaN Results with &BS
Henrique C. S. Junior
henri... at gmail.com
Wed Aug 5 01:45:09 UTC 2015
Hi, S Ling, thank you for your answer, things are starting to make much more sense now.
After trying the values I still have the NaN issue:
Spin 1
Guess for atomic kind: Cu1
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 15.00
Total number of electrons 33.00
Multiplicity not specified
S [ 2.00 2.00 2.00]
P [ 6.00 6.00]
D 15.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 NaN
Energy components [Hartree] Total Energy :: NaN
Band Energy :: NaN
Kinetic Energy :: NaN
Potential Energy :: NaN
Virial (-V/T) :: NaN
Core Energy :: NaN
Coulomb Energy :: NaN
Total Pseudopotential Energy :: NaN
Local Pseudopotential Energy :: NaN
Nonlocal Pseudopotential Energy :: NaN
Confinement :: NaN
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 2 15.000 NaN NaN
---------------------------------------------------------------------------------------
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): NaN
Electronic density on regular grids: NaN NaN
Core density on regular grids: 449.9998255599 -0.0001744401
Total charge density on r-space grids: NaN
Total charge density g-space grids: NaN
I was thinking that CP2k was starting from d10 in &ALPHA instead of d5 and from d10 in &BETA too. In this case, since I'm still getting the NaN, is it possible that something like this:
&KIND Cu1
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -1 0
L 0 2
N 4 3
&END
&BETA
NEL -1 -2
L 0 2
N 4 3
&END
&END
&END KIND
&KIND Cu2
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -1 -2
L 0 2
N 4 3
&END
&BETA
NEL -1 0
L 0 2
N 4 3
&END
&END
&END KIND
Can give me the desired 5 electrons spin up and 4 spin down (and vice versa)?
----------Henrique C. S. Junior
Químico Industrial - UFRRJ
Mestrando em Química Inorgânica - UFRRJ
Centro de Processamento de Dados - PMP
Date: Wed, 5 Aug 2015 00:53:39 +0100
Subject: Re: [CP2K:6868] NaN Results with &BS
From: lingsa... at gmail.com
To: cp... at googlegroups.com
Hi
For the d9 electron configuration in a spin-polarised calculation, you should have 5 d electrons in the spin ALPHA channel, and 4 d electrons in the spin BETA channel (or 4 spin ALPHA and 5 spin BETA). Therefore, for Cu1, you should use
&BS
&ALPHA
NEL -1 5 #((5+5)/2=5)
L 0 2
N 4 3
&END
&BETA
NEL -1 3 #((5+3)/2=4)
L 0 2
N 4 3
&END
&END BS
and for Cu2, you should use
&BS
&ALPHA
NEL -1 3 #((5+3)/2=4)
L 0 2
N 4 3
&END
&BETA
NEL -1 5 #((5+5)/2=5)
L 0 2
N 4 3
&END
&END BS
SL
On 4 August 2015 at 21:29, Henrique Junior <henri... at gmail.com> wrote:
Dear
CP2K group,
Trying
to perform a broken symmetry in a structure with two Cu(II) centers,
as I have understood from here [1] (S Ling) and here [2] (Marcella)
there is a scaling factor = 2 to take into consideration when setting
my &ALPHA and &BETA channels. Copper is [Ar] 3d10 4s1 and
since I want to get Cu(II) my goal is [Ar] 3d9 (with one unpaired
electron).
Taking
into account the scaling factor:
&KIND Cu1
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -1 8 (because (10 + 8)/2 = 9 and I want 3d9, unpaired e-
spin up)
L 0 2
N 4 3
&END
&BETA
NEL -1 -10 (because (10 - 10)/2 = 0 and I want 3d0, no e-)
L 0 2
N 4 3
&END
&END
&END KIND
&KIND Cu2
ELEMENT Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&BS
&ALPHA
NEL -1 -10 (because (10 - 10)/2 = 0 and I want 3d0, no e-)
L 0 2
N 4 3
&END
&BETA
NEL -1 8 (because (10 + 8)/2 = 9 and I want 3d9, unpaired e-
spin down)
L 0 2
N 4 3
&END
&END
&END KIND
The
results (attached) is a myriad of NaNs and 0.000000000
Any
ideas will be very much appreciated.
[1] -
https://groups.google.com/forum/#!searchin/cp2k/Broken$20symmetry/cp2k/ghhbtIxUzKk/uhwgb5PMTsgJ
[2] -
https://groups.google.com/forum/#!searchin/cp2k/$26BS$20Marci/cp2k/8fTVlCEjSME/iUem9cK1-McJ
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