Ok, Thank you Sir. On Fri, 21 Jan 2022 at 01:31, Peter Blaha <pbl...@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 > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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