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<p><font face="Times New Roman">The "error in read_weight: wrong
case.weighthfnoso" might be due to a bug in SRC_hf/read_weight.f
of WIEN2k 18.2.</font></p>
<p><font face="Times New Roman">I think it might be line 126 that
needs commented out</font></p>
<p><font face="Times New Roman">! nk = nkibzall</font></p>
<p><font face="Times New Roman">followed by recompiling the hf
module with siteconfig.<br>
</font></p>
<p><font face="Times New Roman">It seems like the code was designed
such that nk should be set to nkibzall on line 15 when </font><font
face="Times New Roman">"-newklist" is not used, while set
instead when "</font><font face="Times New Roman">-newklist" is
used by line 17 in </font><font face="Times New Roman"><font
face="Times New Roman">read_weight.f</font> to:</font></p>
<p><font face="Times New Roman"> nk = nkibzoldk<br>
</font></p>
<p><font face="Times New Roman">However, you may want to wait for
confirmation from the hf module developer on that.<br>
</font></p>
<div class="moz-cite-prefix">On 1/6/2019 2:05 PM, Mikhail Nestoklon
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1546808712.566370454@f411.i.mail.ru">
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<br>
Dear wien2k community,<br>
In the new version of WIEN2k the hybrid functionals are compatible
with spin-orbit. <br>
However, using such combination I can not continue calculations
after I change the k-mesh.<br>
<br>
As a minimal non-working example, to compute the GaAs (the .struct
is fine, the band structure with e.g. mBJ is perfect, for
completeness it is in attachment) I am trying to <br>
$ init_lapw -b -vxc 19 -rkmax 8<br>
$ run_lapw<br>
$ init_hf_lapw (choose 32 nband in GaAs.hf, 36 nband in
GaAs.in1c number of k =30 )<br>
$ run_lapw -hf<br>
$ initso_lapw (everything default)<br>
$ run_lapw -hf -so<br>
This works, but if I then follow UG 4.5.8 and <br>
$ mv GaAs.klist_fbz GaAs.klist_fbz_old<br>
$ mv GaAs.klist_ibz GaAs.klist_ibz_old<br>
$ mv GaAs.outputkgenhf GaAs.outputkgenhf_old<br>
$ run_kgenhf_lapw (choose 300)<br>
$ run_lapw -hf -so -newklist<br>
The result is <br>
LAPW0 END<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
error in read_weight: wrong case.weighthfnoso<br>
<br>
Am I doing something wrong? The error message is strange and I can
not understand how it is related with what I am doing.<br>
<br>
By the way, doing the same with reduced mesh, it gets worse: there
is memory error on a first iteration with spin-orbit,<br>
something like (this one for ubuntu 16.04 / ifort 15.0.1+mkl /
xeon E5420)<br>
*** Error in `.../WIEN2k_18/hfc': munmap_chunk(): invalid pointer:
0x0000000000d4cc90 ***<br>
The exact message may be different for different
machines/compilers, but I could not find the working combination.
.<br>
<br>
Thank you in advance.<br>
<br>
Sincerely,<br>
Mikhail Nestoklon<br>
</blockquote>
<blockquote type="cite"
cite="mid:1546808712.566370454@f411.i.mail.ru">
</blockquote>
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