<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Additional point to what Peter said: if you are not optimizing positions, sometimes MSEC3 is more stable than MSR1.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 29, 2020 at 11:13 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">A "lanthanide" is NEVER simple.<br>
<br>
The 4f states in GGA are all at EF and form a very narrow band. Thus <br>
tiny changes in the potential move the 4f states relative to the broad <br>
s,d states and huge internal charge transfer can occur.<br>
<br>
RKmax=7 for a 4f element is MUCH too small. Use at least  8, better 9-10<br>
<br>
Use TEMP(S) with 6 mRy (at the beginning). It damps oszillations.<br>
<br>
Use a good k-mesh. 1000 k-points are by a factor of 10 too small.<br>
<br>
I'm not sure if GGA+U is very good for Ce metal, at least not for the <br>
low-volume fcc phase.<br>
<br>
Am 29.01.2020 um 17:26 schrieb delamora:<br>
> Dear WIEN2k community;<br>
> I tried to make a spin polarized calculation the Ce metal;<br>
> FCC a=b=c=5.16A with a U=5eV<br>
> and also an antiferromagnetic calculation<br>
> a=b=c/sqrt(2), c=5.16A<br>
> Ce up; 0,0,0<br>
> Ce dn; 1/2, 1/2, 1/2<br>
> and they did not converge with cc=0.001<br>
> <br>
> for the ferromagnetic calculation I did 140 iterations with RxK=7 and <br>
> #K=10,000<br>
> :ENERGY convergence:  0 0 .0000693950000000<br>
> :ENERGY convergence:  0 0 .0001091800000000<br>
> :ENERGY convergence:  0 0 .0002001000000000<br>
> :DIS  :  CHARGE DISTANCE       ( 0.0377909 for atom    1 spin 1)     <br>
>   0.0820411<br>
> :DIS  :  CHARGE DISTANCE       ( 0.0301614 for atom    1 spin 1)     <br>
>   0.0685493<br>
> :DIS  :  CHARGE DISTANCE       ( 0.0278653 for atom    1 spin 1)     <br>
>   0.0641289<br>
> <br>
> for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did <br>
> 63 iterations<br>
> <br>
> I find confusing that a simple calculation for a lanthanide element does <br>
> not converge.<br>
> <br>
> Pablo<br>
> <br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>