[Wien] Continuing: Converging full hybrid calculation

[shamik chakrabarti]

Ok, Thank you Sir.

On Fri, 21 Jan 2022 at 01:31, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Keep going. DIS is slowly decreasing, ....
>
> Difficult cases do not converge in 15 cycles.
> Am 20.01.2022 um 19:12 schrieb shamik chakrabarti:
>
> Dear Prof. Blaha,
>
>
>   :DIS are given as
> DIS  :  CHARGE DISTANCE       ( 0.1572817 for atom    6 spin 2)
>  0.0350296
> :DIS  :  CHARGE DISTANCE       ( 0.1670837 for atom    6 spin 2)
>  0.0363429
> :DIS  :  CHARGE DISTANCE       ( 0.1545864 for atom    6 spin 2)
>  0.0349665
> :DIS  :  CHARGE DISTANCE       ( 0.1373922 for atom    6 spin 2)
>  0.0319180
> :DIS  :  CHARGE DISTANCE       ( 0.1425325 for atom    6 spin 2)
>  0.0321289
> :DIS  :  CHARGE DISTANCE       ( 0.1485072 for atom    6 spin 2)
>  0.0335427
> :DIS  :  CHARGE DISTANCE       ( 0.1433955 for atom    6 spin 2)
>  0.0344125
> :DIS  :  CHARGE DISTANCE       ( 0.1407935 for atom    6 spin 2)
>  0.0320243
> :DIS  :  CHARGE DISTANCE       ( 0.1454478 for atom    6 spin 2)
>  0.0334518
> :DIS  :  CHARGE DISTANCE       ( 0.1319306 for atom    6 spin 2)
>  0.0313744
>
> :CTO are given as, (no. 1 atom is Cr while no. 2 atom is Ti)
>
> CTO001: CHARGE SPHERE  1 UP =    11.860038 DN =     9.567525 TOT =
>  21.427563
> :CTO001: CHARGE SPHERE  1 UP =    11.859937 DN =     9.567462 TOT =
>  21.427399
> :CTO001: CHARGE SPHERE  1 UP =    11.860541 DN =     9.566497 TOT =
>  21.427038
> :CTO001: CHARGE SPHERE  1 UP =    11.859758 DN =     9.566336 TOT =
>  21.426093
> :CTO001: CHARGE SPHERE  1 UP =    11.860790 DN =     9.565895 TOT =
>  21.426685
> :CTO001: CHARGE SPHERE  1 UP =    11.862117 DN =     9.566049 TOT =
>  21.428166
> :CTO001: CHARGE SPHERE  1 UP =    11.862900 DN =     9.565342 TOT =
>  21.428242
> :CTO001: CHARGE SPHERE  1 UP =    11.862703 DN =     9.565181 TOT =
>  21.427884
> :CTO001: CHARGE SPHERE  1 UP =    11.863477 DN =     9.564573 TOT =
>  21.428050
> :CTO001: CHARGE SPHERE  1 UP =    11.863029 DN =     9.564003 TOT =
>  21.427032
> :CTO002: CHARGE SPHERE  2 UP =     9.756607 DN =     9.427791 TOT =
>  19.184398
> :CTO002: CHARGE SPHERE  2 UP =     9.755234 DN =     9.427344 TOT =
>  19.182578
> :CTO002: CHARGE SPHERE  2 UP =     9.752719 DN =     9.430279 TOT =
>  19.182998
> :CTO002: CHARGE SPHERE  2 UP =     9.752978 DN =     9.432136 TOT =
>  19.185114
> :CTO002: CHARGE SPHERE  2 UP =     9.753789 DN =     9.432096 TOT =
>  19.185885
> :CTO002: CHARGE SPHERE  2 UP =     9.753497 DN =     9.432193 TOT =
>  19.185690
> :CTO002: CHARGE SPHERE  2 UP =     9.752188 DN =     9.432423 TOT =
>  19.184612
> :CTO002: CHARGE SPHERE  2 UP =     9.752861 DN =     9.432110 TOT =
>  19.184971
> :CTO002: CHARGE SPHERE  2 UP =     9.750602 DN =     9.433842 TOT =
>  19.184444
> :CTO002: CHARGE SPHERE  2 UP =     9.750528 DN =     9.434130 TOT =
>  19.184658
>
> :MMI are given as, (no. 1 atom is Cr while no. 2 atom is Ti)
>
> MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29251
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29248
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29404
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29342
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29490
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29607
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29756
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29752
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29890
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.29903
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.32882
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.32789
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.32244
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.32084
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.32169
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.32130
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.31976
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.32075
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.31676
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.31640
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
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> -------------------------------------------------------------------------
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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