<div dir="ltr">Aha!<div><br></div><div>There is some code inside mixer.F which reduces the number of PW's to only those which are non-zero. With your clmval this is zero, so the array kzz in setn probably has a size of (3,0) which is zero. A zero size array will lead to a SIGSEGV, I suspect that ifort has decided that line 27 is where it is going to prefetch the first values of kzz (i.e. kzz(1,2) at line 30).</div><div><br></div><div>Something went wrong earlier either (or both) in lapw1 & lapw2.</div><div><br></div><div>N.B., I will try and remember to add a trap for this in mixer, but it is not really a fault in that code.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Nov 11, 2015 at 8:20 AM, Elias Assmann <span dir="ltr"><<a href="mailto:elias.assmann@gmail.com" target="_blank">elias.assmann@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">On 11/11/2015 02:53 PM, Peter Blaha wrote:<br>
> Anything in case.outputm ?<br>
<br>
No warnings or errors. Apart from the size information I quoted, the<br>
only “suspicious” thing is the first line<br>
<br>
filename of case.inc: case.incup<br>
<br>
where case.incup is empty. But I checked other calculations and<br>
case.incup seems to be empty always.<br>
<span class=""><br>
> setn has not much to do with the actual clmsum/val file input, except<br>
> when the number of PW is zero (check out clmval and clmsum and<br>
> clmsum_old files, if the K-lists are ok.), as this fft array gets<br>
> allocated with nkknew1<br>
<br>
</span>The clmval files are zero (the whole files), but there are definitely<br>
plane waves:<br>
<br>
$ grep -e PW *.clmvalup -A10<br>
594657 NUMBER OF PW<br>
0 0 0 0.000000000000E+00 0.000000000000E+00<br>
0 0 -1 0.000000000000E+00 0.000000000000E+00<br>
0 0 1 0.000000000000E+00 0.000000000000E+00<br>
0 0 -2 0.000000000000E+00 0.000000000000E+00<br>
0 0 2 0.000000000000E+00 0.000000000000E+00<br>
0 0 -3 0.000000000000E+00 0.000000000000E+00<br>
0 0 3 0.000000000000E+00 0.000000000000E+00<br>
0 0 -4 0.000000000000E+00 0.000000000000E+00<br>
0 0 4 0.000000000000E+00 0.000000000000E+00<br>
0 0 -5 0.000000000000E+00 0.000000000000E+00<br>
<br>
$ grep -e PW *.clmsum -A10<br>
594657 NUMBER OF PW Change<br>
Residue<br>
0 0 0 5.630359813726E-02 0.000000000000E+00<br>
0 0 -1-1.150778984163E-02 8.051431134897E-03<br>
0 0 1-1.150778984163E-02-8.051431134897E-03<br>
0 0 -2-9.470078634937E-04 1.160395119838E-02<br>
0 0 2-9.470078634937E-04-1.160395119838E-02<br>
0 0 -3 3.822712367509E-03 5.400713534390E-03<br>
0 0 3 3.822712367509E-03-5.400713534390E-03<br>
0 0 -4 2.813831811510E-03 4.780854323303E-04<br>
0 0 4 2.813831811510E-03-4.780854323303E-04<br>
0 0 -5-1.336690365246E-03 4.849945762786E-04<br>
<span class=""><br>
> Otherwise more with the struct file.<br>
><br>
> Is this still ok ? Can you run x nn with this struct file ?<br>
<br>
</span>‘x nn’ is fine, in fact, the whole SCF cycle is fine up to mixer.<br>
<br>
I checked all files in the directory for NaN's, there are none.<br>
<div class="HOEnZb"><div class="h5"><br>
<br>
Elias<br>
<br>
<br>
--<br>
Elias Assmann<br>
Institute of Theoretical and Computational Physics<br>
TU Graz ⟨<a href="https://itp.tugraz.at/" rel="noreferrer" target="_blank">https://itp.tugraz.at/</a>⟩<br>
<br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div 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://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</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>
</div>