<div dir="ltr">Dear Sir,<br><div><br></div><div> I have to use these three numbers as I am trying to initialize for HSE06 calculation... </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 25 Aug 2023 at 21:42, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@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">Very basic solid state theory:<br>
<br>
k-space has NOTHING to do with atoms ....<br>
<br>
It is connected with the reciprocal lattice (what the hell is this ??)<br>
<br>
Anyway, if direct space (unit cell dimension) is large in one direction, <br>
reciprocal space is small. To sample k-space, you need many points when <br>
the reciprocal lattice vector is large (i.e. direct space is short) and <br>
vice versa.<br>
<br>
Obviously, if a and b axes of a lattice have equal length, you have to <br>
use the same number of points in these 2 directions in k-space. <br>
Otherwise, you should use a k-mesh ratio, which is inversely <br>
proportional to the unit cell length.<br>
<br>
And finally: why are you choosing your k-mesh yourself by this <br>
dangerous method of specifying 3 numbers, if you have no idea what you <br>
are doing. Use the suggestions of WIEN2k_22 during initialization with a <br>
certain precision and the metal/nometal option.<br>
<br>
Am 25.08.2023 um 11:53 schrieb shamik chakrabarti:<br>
> Dear Sir,<br>
> <br>
> Should I keep 3x2x2 for a structure having less atoms along <br>
> y & z -direction in comparison to x-direction?<br>
> <br>
> On Fri, 25 Aug 2023 at 20:46, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> Did you do the calculations ? Then you know the answer.<br>
> <br>
> All what we can say without details: One of the choices is for sure<br>
> wrong.<br>
> <br>
> Am 25.08.2023 um 07:15 schrieb shamik chakrabarti:<br>
> > Dear Wien2k users,<br>
> ><br>
> > I have a basic question.<br>
> > Whether there would be energy difference between k point sampling<br>
> via<br>
> > 2x2x3 & 3x2x2?<br>
> ><br>
> > Looking forward to your reply.<br>
> ><br>
> > witty regards,<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>
> ><br>
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> --------------------------------------------------------------------------<br>
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> <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>
> <br>
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-- <br>
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><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>