<div dir="auto">Also, are your differences from one scf or did you converge? Often when converged the differences in meshes are much less in my experience.<div dir="auto"><br></div><div dir="auto">N.B., you can check forces at the bottom of case.scf2 to ensure that you have the appropriate symmetry.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 14, 2021, 8:07 AM 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
Yes, WIEN2k is ready to accept any k-grid when using smearing methods, <br>
however, you need to supply the proper weights.<br>
<br>
I do not know what symmetry your cell has, but I can see only weights of <br>
1, 2 and 4 ? Is this correct ?<br>
It means you have only 4 symmetry operations for this cell ??<br>
<br>
PS: Have you tried TEMP instead of TEMPS ? As far as I understand, TEMP <br>
corrects towards zero Kelvin and should be compatible with TETRA. And of <br>
course with a very small smearing parameter, TEMPS should go towards <br>
TEMP --> TETRA (if the k-mesh is good enough).<br>
<br>
PPS: Be aware of different coordinate systems for different lattices !<br>
VASP and WIEN2k may eventually ?? specify the coordinates in different <br>
coordinates (cartesian vs. fractions of (non-orthogonal) rec. lattice <br>
vectors.<br>
<br>
Peter Blaha<br>
<br>
Am 10/14/21 um 2:52 PM schrieb Pavel Ondračka:<br>
> Dear Wien2k mailing list,<br>
> <br>
> Is Wien2k ready for a general k-point grid or is some part of the code<br>
> assuming regular grid?<br>
> <br>
> I was reading some papers about how the generalized regular k-point<br>
> grids have better efficiency over the standard Monkhorst-Pack ones...<br>
> For example this paper has also an implementation<br>
> <a href="https://urldefense.com/v3/__https://msg.byu.edu/docs/papers/autoGR.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPS95MpiA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://msg.byu.edu/docs/papers/autoGR.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPS95MpiA$</a> <br>
> <br>
> It generates a k-point list in VASP KPOINTS format:<br>
> 0.000000000000 0.000000000000 0.000000000000 1<br>
> -0.166666666667 0.166666666667 0.000000000000 2<br>
> -0.333333333333 0.333333333333 0.000000000000 2<br>
> 0.500000000000 -0.500000000000 0.000000000000 1<br>
> 0.062500000000 -0.020833333333 0.035714285714 4<br>
> -0.104166666667 0.145833333333 0.035714285714 4<br>
> -0.270833333333 0.312500000000 0.035714285714 4<br>
> .....<br>
> <br>
> I just do the stupid thing and convert it to the .klist format by<br>
> multiplying with 1e9 and applying the proper formating, i.e.:<br>
> 1 0 0 01000000000 1.0<br>
> 2-166666666 166666666 01000000000 2.0<br>
> 3-333333333 333333333 01000000000 2.0<br>
> 4 500000000-500000000 01000000000 1.0<br>
> 5 62500000 -20833333 357142851000000000 4.0<br>
> 6-104166666 145833333 357142851000000000 4.0<br>
> 7-270833333 312500000 357142851000000000 4.0<br>
> .....<br>
> <br>
> Now everything seems to run OK at the first glance (lapw2 crashes with<br>
> TETRA ofc but TEMPS seems to be OK) but the energies are not so close<br>
> (I would expect that at very large number of k-points it should give<br>
> the same results as standard Wien2k MP grid), but there is a difference<br>
> of maybe 2mRy/atom. So I guess there is still something somewhere<br>
> missing for this to work?<br>
> <br>
> Best regards<br>
> Pavel<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNW5Y53SA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNW5Y53SA$</a> <br>
> SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPjx9qoqw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPjx9qoqw$</a> <br>
> <br>
<br>
-- <br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a><br>
WWW: <a href="https://urldefense.com/v3/__http://www.imc.tuwien.ac__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNWrt7xgw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.imc.tuwien.ac__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNWrt7xgw$</a> WIEN2k: <a href="https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNzbuIRCA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNzbuIRCA$</a> <br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNW5Y53SA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNW5Y53SA$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPjx9qoqw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPjx9qoqw$</a> <br>
</blockquote></div>