<div dir="ltr">Ok, Thank you Sir.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 21 Jan 2022 at 01:31, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Keep going. DIS is slowly decreasing, ....<br>
</p>
<p>Difficult cases do not converge in 15 cycles.<br>
</p>
<div>Am 20.01.2022 um 19:12 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Blaha,
<div> </div>
<div><br clear="all">
<div> :DIS are given as
<div>DIS : CHARGE DISTANCE ( 0.1572817 for atom 6
spin 2) 0.0350296<br>
:DIS : CHARGE DISTANCE ( 0.1670837 for atom 6
spin 2) 0.0363429<br>
:DIS : CHARGE DISTANCE ( 0.1545864 for atom 6
spin 2) 0.0349665<br>
:DIS : CHARGE DISTANCE ( 0.1373922 for atom 6
spin 2) 0.0319180<br>
:DIS : CHARGE DISTANCE ( 0.1425325 for atom 6
spin 2) 0.0321289<br>
:DIS : CHARGE DISTANCE ( 0.1485072 for atom 6
spin 2) 0.0335427<br>
:DIS : CHARGE DISTANCE ( 0.1433955 for atom 6
spin 2) 0.0344125<br>
:DIS : CHARGE DISTANCE ( 0.1407935 for atom 6
spin 2) 0.0320243<br>
:DIS : CHARGE DISTANCE ( 0.1454478 for atom 6
spin 2) 0.0334518<br>
:DIS : CHARGE DISTANCE ( 0.1319306 for atom 6
spin 2) 0.0313744<br>
</div>
<div><br>
</div>
<div>:CTO are given as, (no. 1 atom is Cr while no. 2 atom
is Ti)</div>
<div><br>
</div>
<div>CTO001: CHARGE SPHERE 1 UP = 11.860038 DN =
9.567525 TOT = 21.427563<br>
:CTO001: CHARGE SPHERE 1 UP = 11.859937 DN =
9.567462 TOT = 21.427399<br>
:CTO001: CHARGE SPHERE 1 UP = 11.860541 DN =
9.566497 TOT = 21.427038<br>
:CTO001: CHARGE SPHERE 1 UP = 11.859758 DN =
9.566336 TOT = 21.426093<br>
:CTO001: CHARGE SPHERE 1 UP = 11.860790 DN =
9.565895 TOT = 21.426685<br>
:CTO001: CHARGE SPHERE 1 UP = 11.862117 DN =
9.566049 TOT = 21.428166<br>
:CTO001: CHARGE SPHERE 1 UP = 11.862900 DN =
9.565342 TOT = 21.428242<br>
:CTO001: CHARGE SPHERE 1 UP = 11.862703 DN =
9.565181 TOT = 21.427884<br>
:CTO001: CHARGE SPHERE 1 UP = 11.863477 DN =
9.564573 TOT = 21.428050<br>
:CTO001: CHARGE SPHERE 1 UP = 11.863029 DN =
9.564003 TOT = 21.427032<br>
:CTO002: CHARGE SPHERE 2 UP = 9.756607 DN =
9.427791 TOT = 19.184398<br>
:CTO002: CHARGE SPHERE 2 UP = 9.755234 DN =
9.427344 TOT = 19.182578<br>
:CTO002: CHARGE SPHERE 2 UP = 9.752719 DN =
9.430279 TOT = 19.182998<br>
:CTO002: CHARGE SPHERE 2 UP = 9.752978 DN =
9.432136 TOT = 19.185114<br>
:CTO002: CHARGE SPHERE 2 UP = 9.753789 DN =
9.432096 TOT = 19.185885<br>
:CTO002: CHARGE SPHERE 2 UP = 9.753497 DN =
9.432193 TOT = 19.185690<br>
:CTO002: CHARGE SPHERE 2 UP = 9.752188 DN =
9.432423 TOT = 19.184612<br>
:CTO002: CHARGE SPHERE 2 UP = 9.752861 DN =
9.432110 TOT = 19.184971<br>
:CTO002: CHARGE SPHERE 2 UP = 9.750602 DN =
9.433842 TOT = 19.184444<br>
:CTO002: CHARGE SPHERE 2 UP = 9.750528 DN =
9.434130 TOT = 19.184658<br>
</div>
<div><br>
</div>
<div>
<div>:MMI are given as, (no. 1 atom is Cr while no. 2 atom
is Ti)</div>
<div><br>
</div>
</div>
<div>MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29251<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29248<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29404<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29342<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29490<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29607<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29756<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29752<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29890<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29903<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32882<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32789<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32244<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32084<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32169<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32130<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31976<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32075<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31676<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31640
<div style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><br>
</div>
</div>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
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<pre cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>