[Wien] UP spin and DN spin occupation

[Gavin Abo]

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 thisis 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
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