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

Thu Sep 27 05:51:21 CEST 2018

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

On Mon, Sep 24, 2018 at 8:54 PM Dinesh Yadav <yadavdk072 at gmail.com> wrote:

> Dear Gavin Abo,
>     Thank you for your reply.
> Previous posts are very helpful.
>
> Best Regards,
> Dinesh Yadav
>
>
> On Mon, Sep 24, 2018 at 9:53 AM Dinesh Yadav <yadavdk072 at gmail.com> wrote:
>
>> Dear Gavin Abo,
>>
>> Thank you for your kind reply.
>>
>> My problem is similar to this mailing list  and paper respectively,
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14234.html
>>
>>
>> http://sci-hub.tw/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.115127
>>
>> On Sun, Sep 23, 2018 at 11:52 PM Dinesh Yadav <yadavdk072 at gmail.com>
>> wrote:
>>
>>> Dear wien2k users,
>>>      How to calculate for High-spin, intermediate spin and low-spin
>>> configuration.
>>> Thanks in advance !!
>>>
>>> Dinesh Yadav
>>> Tribhuvan University
>>> Kathmandu, Nepal
>>>
>>
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