[Wien] UP spin and DN spin occupation

2015-10-08 Thread Paresh Chandra Rout 
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@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

Re: [Wien] UP spin and DN spin occupation

2015-10-08 Thread 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. 0. 0. 1.6555 2.3055 
0. 0. 0.

...
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
:QTL001: 1.0357 2.9916 0.4973 0.0070 0. 0. 0. 0.1871 0.3102 
0. 0. 0.

...
-
: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. 0. 0. 1.7087 2.4765 
0. 0. 0.

...
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
:QTL001: 1.0417 2.9985 0.9922 0.0070 0. 0. 0. 0.4519 0.5403 
0. 0. 0.


$ grep :QTL001 *.scf
:QTL001: 1.0401 3.0065 3.9611 0.0072 0. 0. 0. 1.6555 2.3055 
0. 0. 0.
:QTL001: 1.0357 2.9916 0.4973 0.0070 0. 0. 0. 0.1871 0.3102 
0. 0. 0.
:QTL001: 1.0418 3.0084 4.0327 0.0072 0. 0. 0. 1.6709 2.3618 
0. 0. 0.
:QTL001: 1.0371 2.9933 0.5827 0.0070 0. 0. 0. 0.2292 0.3536 
0. 0. 0.
:QTL001: 1.0471 3.0143 4.1852 0.0073 0. 0. 0. 1.7087 2.4765 
0. 0. 0. <= Last iteration in this example (ITE003): I 
believe thisis for spin up
:QTL001: 1.0417 2.9985 0.9922 0.0070 0. 0. 0. 0.4519 0.5403 
0. 0. 0. <= 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@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

Re: [Wien] UP spin and DN spin occupation

2015-10-08 Thread Paresh Chandra Rout 
Thank you very much sir for reply .

On Fri, Oct 9, 2015 at 7:18 AM, Gavin Abo  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. 0. 0. 1.6555 2.3055
> 0. 0. 0.
> ...
> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
> :QTL001: 1.0357 2.9916 0.4973 0.0070 0. 0. 0. 0.1871 0.3102
> 0. 0. 0.
> ...
> -
> :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. 0. 0. 1.7087 2.4765
> 0. 0. 0.
> ...
> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
> :QTL001: 1.0417 2.9985 0.9922 0.0070 0. 0. 0. 0.4519 0.5403
> 0. 0. 0.
>
> $ grep :QTL001 *.scf
> :QTL001: 1.0401 3.0065 3.9611 0.0072 0. 0. 0. 1.6555 2.3055
> 0. 0. 0.
> :QTL001: 1.0357 2.9916 0.4973 0.0070 0. 0. 0. 0.1871 0.3102
> 0. 0. 0.
> :QTL001: 1.0418 3.0084 4.0327 0.0072 0. 0. 0. 1.6709 2.3618
> 0. 0. 0.
> :QTL001: 1.0371 2.9933 0.5827 0.0070 0. 0. 0. 0.2292 0.3536
> 0. 0. 0.
> :QTL001: 1.0471 3.0143 4.1852 0.0073 0. 0. 0. 1.7087 2.4765
> 0. 0. 0. <= Last iteration in this example (ITE003): I
> believe this is for spin up
> :QTL001: 1.0417 2.9985 0.9922 0.0070 0. 0. 0. 0.4519 0.5403
> 0. 0. 0. <= 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@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
>
>
___
Wien mailing list
Wien@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