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<p>Thank you very much for your report.</p>
<p>This bug got introduced in WIEN2k_19, where imag was replaced
by dimag, <br>
</p>
<p>but "i" was still kept as "imag".<br>
</p>
<p><br>
</p>
<p>Probably a cleaner solution is anyway:</p>
<p>cf(ma,mb,i,j)=dcmplx(acf(mb),bcf(mb))</p>
<p>-------------------------------------------------</p>
<p>Concerning your DOS problem:</p>
<p>I don't think the problem is in tetra, but maybe still in qtl.</p>
<p>a) Please run x lapw2 -so -up / -dn and then x tetra -up
/-dn to verify that spin-up and dn partial DOS is identical (in
the conventional coordinate system with "d-z2. d-x2-y2, ...").</p>
<p>b) The problem should already be evident in the case.qtlup/dn
files after x qtl -so -up/-dn</p>
<p>Just compare these 2 files after lapw2 and after qtl. They
contain the partial charges (in either the standard coordinates or
in your defined ones. <br>
</p>
<p>The reason for the "problem" could be, that lapw2 averages
(symmetrizes) over the k-points, while QSPLIT=6 may not average.
Remember: you do Spin-orbit calculations and it could well be that
a state at "kx" is a "spin-up state,while the corresponding "-kx"
state would be the spin-dn counterpart (with identical
eigenvalues). However, you do not have -kx in your k-mesh.</p>
<p>If you reduce your symmetry to P1 (and also do not use time
inversion in x kgen -so) you should produce a "full" k-mesh. In
this case it should probably identical (if there is no bug).</p>
<p><br>
</p>
<p>Regards</p>
<p>Peter Blaha</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 23.11.2022 um 11:19 schrieb
Aleksandar Razpopov:<br>
</div>
<blockquote type="cite"
cite="mid:7b934773-402c-a185-c5c8-155f84d44976@itp.uni-frankfurt.de">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<p>Dear Prof. P. Blaha,</p>
<p>I am a PhD student in Frankfurt in the research group of Roser
Valenti.<br>
I have found a bug in WIEN2k 21.1 concerning the program qtl.
The bug occurs when using<br>
QSPLIT = 6 with a user defined unitary transformation. The
program does not correctly read <br>
the imaginary part of the defined basis set from case.cf_$i. The
imaginary part is set to 0<br>
which can be seen in case.outputqup/dn. <br>
</p>
<p>The bug can be fixed in $WIENROOT/SRC_qtl/readc.f . The
problematic line is number 49: <br>
<br>
cf(ma,mb,i,j)=acf(mb)+<b>dimag</b>*bcf(mb)</p>
<p>dimag is a real variable which is not initialized and could be
in principle any random real number.<br>
To fix this it it possible to change this line to</p>
<p>cf(ma,mb,i,j)=acf(mb)+<b>imag</b>*bcf(mb)</p>
<p>where imag has been defined as the imaginary unit. The compiler
does not complain<br>
about dimag because of the statement <b>implicit real*8
(a-h,o-z)</b>.<b> </b><br>
</p>
<p><br>
I have one additional question about the DOS output from x tetra
-up/dn -so connected to this issue.<br>
I am running spin polarized calculations with spin orbit
coupling and the LDA+U functional. Tetra produces two files<br>
case.dos1evup and case.dos1evdn. As far as I understand the
description of Wien2k, each file<br>
contains the projected DOS on the spin up and spin down
character. Although I am using the spin-polarized<br>
option (as required by -orb), the calculation converges into a
non-magnetic solution. From this I would<br>
expect to see the same partial DOS in the case.dos1evup/dn,
which is true for the total DOS. However,<br>
this is not true for my user defined basis set in case.cf_$i,
where I consider a unitary transformation only<br>
for the d-orbitals. <br>
The spin up character for each new vector of the basis set
reproduces the results reported by previous<br>
publications (multiplied times two). However, the spin down
projected DOS (for each vector) differs<br>
from the spin up channel and the published results. The sum over
all projected partial contributions<br>
of the spin up DOS is equal to the sum of the spin down DOS,
which is good.<br>
What is the reason that the spin down contributions of each
vector differ from spin up? Is there a reason<br>
why I should consider only the case.dos1evup (multiplied by
two)? To me it seems like the defined basis<br>
in case.cf_$i is changed for the spin down character. <br>
</p>
<p>Best regards,<br>
Aleksandar Razpopov<br>
</p>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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