[Wien] Continuing: Converging full hybrid calculation

[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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