<div dir="ltr">: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<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 20 Jan 2022 at 23:29, 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>Your :ENE is also not well converged yet ! You need a couple of
more iterations.</p>
<p>What does :DIS, :CTOxxx, ....<br>
</p>
<p>What does :MMIxxx ? Is the moment of the magnetic atom stable ?<br>
</p>
<div>Am 20.01.2022 um 18:39 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Blaha,
<div><br>
</div>
<div> All the other quantities viz.,:ENE :MMT
:MMI, :FER are converged and STABLE. I am giving the ENE for
10 iterations as below;</div>
<div>--- ENE -----------<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99630350<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99686938<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99712339<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99644882<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99557726<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99714246<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99665505<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99546379<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99403157<br>
:ENE : ********** TOTAL ENERGY IN Ry = -35538.99433472<br>
</div>
<div><br>
</div>
<div>Do you think a larger TEMP parameter may help?<br>
</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 20 Jan 2022 at 22:33,
Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">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>Nobody can help you for this specific case without
running it themself, and all "general guidlines" were
given.</p>
<p>There are always some cases, where it could be difficult
to reach better convergence. <br>
</p>
<p>Eventually a better k-mesh or larger TEMP parameter can
help.<br>
</p>
<p>Are other quantities converged and STABLE (:ENE :MMT
:MMI, :FER ?)<br>
</p>
<div>Am 20.01.2022 um 12:13 schrieb shamik chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Tran,
<div><br>
</div>
<div> With alpha=0.05 we are
getting maximum convergence up to 0.01, however, if I
switch alpha=0.25 we are again getting back to the cc
of 0.1. My query is, should we consider that a maximum
charge convergence of 0.1 to 0.01 is actually
achievable with full hybrid? we are getting
electrochemical voltage well-matched with the
experient with cc 0.1 to 0.01. However, whether DOS
will be reliable?</div>
<div><br>
</div>
<div>Looking forward to your advice.</div>
<div><br>
</div>
<div>with regards,<br>
<div><br>
</div>
<div> </div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, 18 Jan 2022 at
11:20, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</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 dir="ltr">Dear Prof. Tran,
<div><br>
</div>
<div> I have started the simulation
by following your advice.</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, 18 Jan
2022 at 02:06, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@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">Actually, it is
better to start the calculation with alpha=0.05
just after a PBE calculation:<br>
1) PBE calculation<br>
2) save_lapw PBE<br>
3) init_hf_lapw (choose alpha=0.05 in case.inhf)<br>
4) run_lapw -hf ...<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
Sent: Monday, January 17, 2022 12:36 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] Converging full hybrid calculation<br>
<br>
Dear All,<br>
For converging full hybrid calculation
I have done the following;<br>
<br>
(1) Initially the simulation was running with
alpha=0.25. As this parameter is not leading to
the convergence, I have stopped it.<br>
(2) I have executed clean_lapw to remove
case.vectorhf from earlier calculation<br>
(3) Set alpha=0.05 & started the simulation<br>
<br>
Although I have reached the energy convergence
criteria 0.0001, the charge convergence is
oscillating around 0.01. Should I decrease alpha,
even more, to get the charge convergence &
eventually get back to alpha=0.25 at the end after
getting the required convergence?<br>
<br>
with regards,<br>
[<a href="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" rel="noreferrer" target="_blank">https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif</a>]<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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<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>
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<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>
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<div style="font-size:small">Bihar, India</div>
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<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>
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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>