[Wien] UP spin and DN spin occupation

[Paresh Chandra Rout]

Thank you very much sir for reply .

On Fri, Oct 9, 2015 at 7:18 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Look in the case.scf file to see if there are two :QTLxxx lines written
> per iteration in the case.scf file [1,2].  For example:
>
>             ---------
> :ITE001:  1. ITERATION
>             ---------
> ...
> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
> :QTL001: 1.0401 3.0065 3.9611 0.0072 0.0000 0.0000 0.0000 1.6555 2.3055
> 0.0000 0.0000 0.0000
> ...
> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
> :QTL001: 1.0357 2.9916 0.4973 0.0070 0.0000 0.0000 0.0000 0.1871 0.3102
> 0.0000 0.0000 0.0000
> ...
>             ---------
> :ITE003:  3. ITERATION
>             ---------
> ...
> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
> :QTL001: 1.0471 3.0143 4.1852 0.0073 0.0000 0.0000 0.0000 1.7087 2.4765
> 0.0000 0.0000 0.0000
> ...
> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
> :QTL001: 1.0417 2.9985 0.9922 0.0070 0.0000 0.0000 0.0000 0.4519 0.5403
> 0.0000 0.0000 0.0000
>
> $ grep :QTL001 *.scf
> :QTL001: 1.0401 3.0065 3.9611 0.0072 0.0000 0.0000 0.0000 1.6555 2.3055
> 0.0000 0.0000 0.0000
> :QTL001: 1.0357 2.9916 0.4973 0.0070 0.0000 0.0000 0.0000 0.1871 0.3102
> 0.0000 0.0000 0.0000
> :QTL001: 1.0418 3.0084 4.0327 0.0072 0.0000 0.0000 0.0000 1.6709 2.3618
> 0.0000 0.0000 0.0000
> :QTL001: 1.0371 2.9933 0.5827 0.0070 0.0000 0.0000 0.0000 0.2292 0.3536
> 0.0000 0.0000 0.0000
> :QTL001: 1.0471 3.0143 4.1852 0.0073 0.0000 0.0000 0.0000 1.7087 2.4765
> 0.0000 0.0000 0.0000 <= Last iteration in this example (ITE003): I
> believe this is for spin up
> :QTL001: 1.0417 2.9985 0.9922 0.0070 0.0000 0.0000 0.0000 0.4519 0.5403
> 0.0000 0.0000 0.0000 <= For spin down
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12763.html
>
>
> On 10/8/2015 11:21 AM, Paresh Chandra Rout wrote:
>
> Dear Wien2k users,
> For the first time I am doing the occupation analysis in Wien2k code . I
> want to know about the the *upspin and down spin occupations* for a spin
> polarized calculations. I do understand that :QTL is printing the
> occupations of different orbital. But I do not know how to get for two
> separate spin contribution. I have another query regarding *scf
> convergence problem,* I ran a spin polarized scf calculation for my
> system successfully but when I added *Hubbard U* value to GGA the *scf
> did not converge *till 100 iteration .How to get rid of the scf
> convergence problem ?  Any help would be highly appreciated .
>
>
> Kind regards
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science Education and Reseach Bhopal
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151009/c703e5f3/attachment.html>