<div dir="auto">As Peter says, it is more appropriate with mixing to remove them as those very large values are inconsistent.<br><br><div data-smartmail="gmail_signature">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 13, 2019, 13:00 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">If I remember correctly, it is on purpose.<br>
<br>
For the valence density, all Fourier coefficients beyond GMIN are zero <br>
because of the PW-expansion of the wave functions up to Kmax.<br>
If dstart would calculate them when superposing the atomic densities, <br>
mixer has a hard time to make them zero again.<br>
On the other hand, the core-density converges much worse than the <br>
valence density and their F-coeff. are in fact even very large to very <br>
large K (not really well converging).<br>
<br>
Am 13.08.2019 um 06:31 schrieb Gavin Abo:<br>
> Was the change in SRC_dstart/recpr.f from "if(absk(i).gt.gmin)" to <br>
> "if(absk(i).gt.gmin.and.lcore.eqv..false.)" for debugging or was there a <br>
> more technical reason it changed?<br>
> <br>
> <br>
> Difference of recpr.f between WIEN2k 14.2 and 19.1: <br>
> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__raw.githubusercontent.com_gsabo_WIEN2k-2DPatches_master_19.1_recpr.f.png&d=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cxmhQ4Ne7f6WEkU58ebVA6XTRj904Adg_nE4CqcZ5vU&s=E9dUBsMGxBOjefJZw4tL_TRe9cpgnOcZ7nk5dAPSDP8&e=" rel="noreferrer noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__raw.githubusercontent.com_gsabo_WIEN2k-2DPatches_master_19.1_recpr.f.png&d=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cxmhQ4Ne7f6WEkU58ebVA6XTRj904Adg_nE4CqcZ5vU&s=E9dUBsMGxBOjefJZw4tL_TRe9cpgnOcZ7nk5dAPSDP8&e=</a><br>
> <br>
> <br>
> On 7/4/2019 6:49 AM, delamora wrote:<br>
>> I find a small error in case.outputd<br>
>> At the beginning of the file I see<br>
>> =================<br>
>> gmin = 4.80000<br>
>> gmax = 12.00000<br>
>> ...................<br>
>> KVEC( 27) = 0 0 -8 4.732978 6<br>
>> KVEC( 28) = -3 -3 -7 4.842637 24<br>
>> ...................<br>
>> KVEC( 271) = 7 -1 -19 11.994038 48<br>
>> KVEC( 272) = 11 -1 -17 11.994038 48<br>
>> SIZE INCLUDING STAR MEMBERS = 8801<br>
>> => 272 FOURIER COEFFICIENTS CALCULATED UP TO GMIN <=<br>
>> 272 FOURIER COEFFICIENTS CALCULATED UP TO GMAX<br>
>><br>
>> This last GMIN has the wrong number of "FOURIER COEFFICIENTS", it <br>
>> gives 272 and it should be 27<br>
>><br>
>> Pablo de la Mora<br>
> <br>
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