[Wien] High-spin, Low-spin calculations.

[Gavin Abo]

Regarding 1 and 2, the description of the numbers in the format of the 
case.dmatup/dn files should be given in the previous link I sent.  In 
other words,

[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html

Regarding 3, in Table I of your previous link

http://sci-hub.tw/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.115127

there are the spin and orbital moments.  In the post of the previous 
link I sent, in other words

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17516.html

it mentions case.scfm (after the scf) that contains the spin and orbital 
moments of each atom:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17154.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07554.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05523.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10483.html


On 9/26/2018 9:51 PM, Dinesh Yadav wrote:
> Dear Gavin Abo,
>    Most of the thing I have understood except few thing, can you 
> please suggest me,
> 1)  How can I write an occupation in the case.dmatup/dn files that 
> gives the occupation I want ?
> 2) What is the meaning of these numbers in different columns ?
> 3) Where I need to edit for high spin and low spin calculations?
>
>  Again, thank you so much for your continuous help !!
>
> The case.dmatup/dn files are as follows:
> *_case.dmatup_*
> 5 atom density matrix
>      2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>    1.79548517E-01  0.00000000E+00    4.19690030E-03 -4.67259067E-03
>    4.92077050E-03 -2.28613039E-03   -2.17086827E-03 -3.55755495E-04
>   -1.79746742E-03 -6.66784449E-03
>    4.19690030E-03  4.67259067E-03    1.87551216E-01  0.00000000E+00
>    8.24530648E-03 -1.92591387E-03   -2.74022294E-02  9.94980120E-03
>    2.17086827E-03  3.55755495E-04
>    4.92077050E-03  2.28613039E-03    8.24530648E-03  1.92591387E-03
>    1.84378123E-01  0.00000000E+00   -8.24530648E-03  1.92591387E-03
>    4.92077050E-03 -2.28613039E-03
>   -2.17086827E-03  3.55755495E-04   -2.74022294E-02 -9.94980120E-03
>   -8.24530648E-03 -1.92591387E-03    1.87551216E-01  0.00000000E+00
>   -4.19690030E-03  4.67259067E-03
>   -1.79746742E-03  6.66784449E-03    2.17086827E-03 -3.55755495E-04
>    4.92077050E-03  2.28613039E-03   -4.19690030E-03 -4.67259067E-03
>    1.79548517E-01  0.00000000E+00
>      6 atom density matrix
>      2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>    8.65457011E-01  0.00000000E+00    5.45588249E-02 -2.54120679E-02
>   -1.25256664E-02  1.21337425E-02   -5.09361818E-02  3.13301182E-02
>    5.87314177E-05  1.45274729E-02
>    5.45588249E-02  2.54120679E-02    6.74241992E-01  0.00000000E+00
>    6.42763681E-02 -4.46793721E-03    2.10199746E-01 -4.16657631E-02
>    5.09361818E-02 -3.13301182E-02
>   -1.25256664E-02 -1.21337425E-02    6.42763681E-02  4.46793721E-03
>    8.66529469E-01  0.00000000E+00   -6.42763681E-02  4.46793721E-03
>   -1.25256664E-02  1.21337425E-02
>   -5.09361818E-02 -3.13301182E-02    2.10199746E-01  4.16657631E-02
>   -6.42763681E-02 -4.46793721E-03    6.74241992E-01  0.00000000E+00
>   -5.45588249E-02  2.54120679E-02
>    5.87314177E-05 -1.45274729E-02    5.09361818E-02  3.13301182E-02
>   -1.25256664E-02 -1.21337425E-02   -5.45588249E-02 -2.54120679E-02
>    8.65457011E-01  0.00000000E+00
>
>
>
> *_case.dmatdn_*
>   5 atom density matrix
>      2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>    2.61814902E-01  0.00000000E+00   -3.46636025E-02  6.80452160E-03
>   -3.64785036E-03 -1.88835339E-02   -3.04708090E-02 -1.48563771E-02
>   -7.62259327E-02 -3.78484747E-03
>   -3.46636025E-02 -6.80452160E-03    2.03654228E-01  0.00000000E+00
>    1.36469595E-02  1.71756449E-03   -1.56112351E-02  1.66768236E-02
>    3.04708090E-02  1.48563771E-02
>   -3.64785036E-03  1.88835339E-02    1.36469595E-02 -1.71756449E-03
>    2.07849703E-01  0.00000000E+00   -1.36469595E-02 -1.71756449E-03
>   -3.64785036E-03 -1.88835339E-02
>   -3.04708090E-02  1.48563771E-02   -1.56112351E-02 -1.66768236E-02
>   -1.36469595E-02  1.71756449E-03    2.03654228E-01  0.00000000E+00
>    3.46636025E-02 -6.80452160E-03
>   -7.62259327E-02  3.78484747E-03    3.04708090E-02 -1.48563771E-02
>   -3.64785036E-03  1.88835339E-02    3.46636025E-02  6.80452160E-03
>    2.61814902E-01  0.00000000E+00
>      6 atom density matrix
>      2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>    6.05769412E-02  0.00000000E+00   -1.55806714E-02  4.39863351E-03
>    9.93925322E-03 -7.17488377E-04    1.68173029E-03 -7.68802943E-03
>    1.14921808E-02  2.32985801E-03
>   -1.55806714E-02 -4.39863351E-03    1.00902305E-01  0.00000000E+00
>   -1.43631678E-02  8.05775144E-03   -5.36395225E-02  4.70144809E-03
>   -1.68173029E-03  7.68802943E-03
>    9.93925322E-03  7.17488377E-04   -1.43631678E-02 -8.05775144E-03
>    8.44599836E-02  0.00000000E+00    1.43631678E-02 -8.05775144E-03
>    9.93925322E-03 -7.17488377E-04
>    1.68173029E-03  7.68802943E-03   -5.36395225E-02 -4.70144809E-03
>    1.43631678E-02  8.05775144E-03    1.00902305E-01  0.00000000E+00
>    1.55806714E-02 -4.39863351E-03
>    1.14921808E-02 -2.32985801E-03   -1.68173029E-03 -7.68802943E-03
>    9.93925322E-03  7.17488377E-04    1.55806714E-02  4.39863351E-03
>    6.05769412E-02  0.00000000E+00
>
> Best Regards,
> Dinesh yadav

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