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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