[Wien] Bug in QTL WIEN2k 21.1

[Peter Blaha]

Thank you very much for your report.

This bug got introduced in WIEN2k_19, where   imag was replaced by dimag,

but "i" was still kept as "imag".


Probably a cleaner solution is anyway:

cf(ma,mb,i,j)=dcmplx(acf(mb),bcf(mb))

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Concerning your DOS problem:

I don't think the problem is in   tetra, but maybe still in qtl.

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, ...").

b) The problem should already be evident in the case.qtlup/dn files 
after    x qtl -so -up/-dn

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.

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.

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).


Regards

Peter Blaha


Am 23.11.2022 um 11:19 schrieb Aleksandar Razpopov:
>
> Dear Prof. P. Blaha,
>
> I am a PhD student in Frankfurt in the research group of Roser Valenti.
> I have found a bug in WIEN2k 21.1 concerning the program qtl. The bug 
> occurs when using
> QSPLIT = 6 with a user defined unitary transformation. The program 
> does not correctly read
> the imaginary part of the defined basis set from case.cf_$i. The 
> imaginary part is set to 0
> which can be seen in case.outputqup/dn.
>
> The bug can be fixed in $WIENROOT/SRC_qtl/readc.f . The problematic 
> line is number 49:
>
> cf(ma,mb,i,j)=acf(mb)+*dimag**bcf(mb)
>
> dimag is a real variable which is not initialized and could be in 
> principle any random real number.
> To fix this it it possible to change this line to
>
> cf(ma,mb,i,j)=acf(mb)+*imag**bcf(mb)
>
> where imag has been defined as the imaginary unit. The compiler does 
> not complain
> about dimag because of the statement *implicit real*8 (a-h,o-z)*.**
>
>
> I have one additional question about the DOS output from x tetra 
> -up/dn -so connected to this issue.
> I am running spin polarized calculations with spin orbit coupling and 
> the LDA+U functional. Tetra produces two files
> case.dos1evup and case.dos1evdn. As far as I understand the 
> description of Wien2k, each file
> contains the projected DOS on the spin up and spin down character. 
> Although I am using the spin-polarized
> option (as required by -orb), the calculation converges into a 
> non-magnetic solution. From this I would
> expect to see the same partial DOS in the case.dos1evup/dn, which is 
> true for the total DOS. However,
> this is not true for my user defined basis set in case.cf_$i, where I 
> consider a unitary transformation only
> for the d-orbitals.
> The spin up character for each new vector of the basis set reproduces 
> the results reported by previous
> publications (multiplied times two). However, the spin down projected 
> DOS (for each vector) differs
> from the spin up channel and the published results. The sum over all 
> projected partial contributions
> of the spin up DOS is equal to the sum of the spin down DOS, which is 
> good.
> What is the reason that the spin down contributions of each vector 
> differ from spin up? Is there a reason
> why I should consider only the case.dos1evup (multiplied by two)? To 
> me it seems like the defined basis
> in case.cf_$i is changed for the spin down character.
>
> Best regards,
> Aleksandar Razpopov
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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