Thank tou very much Vitor.
As I wrote before, I need the pseudos for Ti and Co considering semicore
states.
The Ti and Co electronic distributions are:
Ti = [Ar] 3d2 4s2
Co = [Ar] 3d7 4s2
To include semicore states, I "opened" the Ar electronic distribution:
Ar = [Ne] 3s2 3p6, then
Ti = [Ne] 3s2 3p6 3d2 4s2
Co = [Ne] 3s2 3p6 3d7 4s2
Also, I desire to include the empty 4f:
Ti = [Ne] 3s2 3p6 3d2 4s2 4f0
Co = [Ne] 3s2 3p6 3d7 4s2 4f0
As Ne = [He] 2s2 2p6= 1s2 2s2 2p6, I will have 3 core orbitals (1s2 2s2
2p6) and 5 valence orbitals (Ti: 3s2 3p6 3d2 4s2 4f0, Co: 3s2 3p6 3d7 4s2
4f0).
Using this distribution in the INP file for ATOM program, I am not
generating the pseudos and got the following error message in the OUT file:
error in pseudo - two up spin orbitals of the same
angular momentum (0) exist
stop parameter =811
The INP file:
pg van der Waals (DF2) PSF for Co
tm2
Co vlr
0.000
3 5
3 0 2.000 0.000 #3s2
3 1 6.000 0.000 #3p6
3 2 7.000 0.000 #3d7
4 0 2.000 0.000 #4s2
4 3 0.000 0.000 #4f0
2.38000 2.44000 2.26000 2.26000 0.00000 0.00000
Thanks in advance,
[]'s,
@mps
On Tue, Jul 30, 2013 at 5:42 PM, Vitor Damiao <[email protected]> wrote:
> Here: http://www.tddft.org/programs/octopus/pseudo.php
>
>
>
>
> 2013/7/30 I. Camps <[email protected]>
>
> Hello all,
>>
>> Does anybody knows where can I find (download) input files (INP) for
>> generating pseudopotential with the ATOM program for the Ti and Co elements
>> including semicore states?
>>
>> Thanks in advance!
>>
>> []'s,
>>
>> @mps
>>
>
>
