<div dir="auto">Possibilities:<div dir="auto">1. You have initialized wrong</div><div dir="auto">2. Your RMTs are too close (they don't have to be overlapping)</div><div dir="auto">3. You have old broyd files.</div><div dir="auto"><br></div><div dir="auto">Guessing. 99.99999% probability it is something you are not doing right. It is Xmas, so am not going to try and reproduce it. Sorry.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, 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 nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Dec 26, 2021, 5:29 PM Igor I Mazin <<a href="mailto:imazin2@gmu.edu">imazin2@gmu.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I cannot get my test run past MIXAR. I have done thousands of WIEN <br>
calculations in my life, with all sort of complex structures, and cannot <br>
get this one simple bcc test case.<br>
<br>
here is the head of my struct file:<br>
<br>
--------<br>
<br>
test<br>
<br>
B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m<br>
RELA<br>
5.635160 5.635160 5.635160 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 2<br>
Fe1 NPT= 781 R0=.000050000 RMT= 2.33 Z: 26.<br>
...<br>
<br>
-----<br>
<br>
note that RMTs are not overlapping.<br>
<br>
I do ' init -s nn -b'<br>
No changes; then just 'run'. Here is the output:<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
Mixer - Error, No feasible Pratt step<br>
> stop error<br>
<br>
If I change mixing to PRATT in case.inm (PRATT 0.0 YES // 0.20 <br>
//1.00 1.00//9999 8)<br>
and clean_lapw to remove broyden files, I get<br>
<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
if: Expression Syntax.<br>
<br>
I can ran x mixer manually, x mixer<br>
MIXER END<br>
0.022u 0.015s 0:00.03 100.0% 0+0k 0+192io 0pf+0w<br>
<br>
but then the charge densities are messed up, because LAPW1 bombs with <br>
the "SELECT - Error" message.<br>
<br>
This behavior persists even if the mixing parameter is reduced to <br>
essentially zero.<br>
<br>
If I replace this bcc lattice with fcc of the same density, there is no <br>
error. If I run the same bcc lattice in the conventional two-atom cell, <br>
the error disappears.<br>
<br>
<br>
This is probably the weirdest behavior I ever saw in WIEN, and I've seen <br>
a lot...<br>
<br>
<br>
-- <br>
Igor Mazin, Prof. of Advanced Studies<br>
Quantum Science and Engineering Center<br>
Department of Physics and Astronomy<br>
George Mason University<br>
phone 1-703-503-8152 (h)<br>
<a href="https://urldefense.com/v3/__http://mason.gmu.edu/*imazin2__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!BUTQTe-kR-Iuy5NwwHGfvzbsYpq4P5hjLHnlYZyft8ckO6CxEtOgunKBVJ-RMeNK7d9ltQ$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://mason.gmu.edu/*imazin2__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!BUTQTe-kR-Iuy5NwwHGfvzbsYpq4P5hjLHnlYZyft8ckO6CxEtOgunKBVJ-RMeNK7d9ltQ$</a> <br>
<br>
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</blockquote></div>