<div dir="ltr">Dear Prof. Blaha,<div>Thank you for the answer.</div><div>Unfortunately, I still have an issue understanding this. I tried to analyze the 12 operations, and it seems (correct me if I am wrong) some of them are vertical mirror planes. However, this CrSb phase cannot have a vertical mirror plane with SOC and M=001 (out of plane Neel), because any vertical mirror would flip the moment of Cr1 spin (axial vector). The Cr2 atom is at another height (another z position), so the mirror cannot swap Cr1 into Cr2.<br>Could you comment?</div><div>Best,</div><div>Lukasz</div><div><br></div><div>PS: In case you are rewriting the qtl code: would it be possible to print out the relative phases of angular components? I know that the LAPW wave function is quite complex, but perhaps phases (complex amplitudes) can still be useful. I have been plotting real space densities with phases (see Fig. 4 here: <a href="https://journals.aps.org/prb/abstract/10.1103/vcgr-qjyy">https://journals.aps.org/prb/abstract/10.1103/vcgr-qjyy</a>) and often it is quite clear which hydrogen-like orbitals participate and how is their phase relationship.</div><div><br><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Wed, Feb 25, 2026 at 2:01 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I don't think there is a problem with symmetso.<br>
<br>
CrSb with AF-structure for Cr reduces the 24 symops to 12.<br>
In this hexagonal lattice, the 2 Sb atoms are connected via inversion <br>
symmetry.<br>
<br>
Considering SO in 001 direction does not change this. And this is <br>
definitely ok. (due to hex symmetry you already have a preferred <br>
direction and SO in 001 does not change this.<br>
<br>
100 direction, however, make a and b directions inequivalent and <br>
symmetry is reduced. Inversion is still kept, thus the 2 Sb atoms remain <br>
equivalent.<br>
<br>
Am 24.02.2026 um 17:28 schrieb Lukasz Plucinski:<br>
> Dear Prof. Blaha,<br>
> Thank you again for the quick response.<br>
> The particular case is with CrSb (NiAs lattice) and M=001.<br>
> 1. Cr and Sb atoms connected: space group 194, 24 symmetry operations<br>
> 2. Disconnect Cr atoms into Cr1 and Cr2: space group 164, 12 symmetry <br>
> operations<br>
> *3. init_so_lapw with M=001: 12 symmetry operations remain (but I think <br>
> only 6 should remain)*<br>
> 4. init_so_lapw with M=100: 4 symmetry operations remain<br>
> I might be doing something wrong, but this is how things work for me <br>
> with automatic scripts. I can provide the case.struct if needed for testing.<br>
> Best,<br>
> Lukasz<br>
> <br>
> <br>
> On Tue, Feb 24, 2026 at 3:28 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> I don't know what you mean by: "the reduction of symmetries (due to SOC)<br>
> did not work properly " ??? Specific example, not just "feelings".<br>
> <br>
> You can always put your symmetry "by hand" into case.struct, but<br>
> i) make sure you do not put (or keep) symmetries, which are not present.<br>
> ii) eventually, you need to split equivalent positions, if the<br>
> corresponding sym.op was removed<br>
> iii) The symmetry operations in case.struct, however, must also match<br>
> conditions for the local rotation matrix AND the LM list in case.in2.<br>
> You CANNOT remove some sym.ops and keep case.in2 the same.<br>
> <br>
> The k-mesh follows automatically from the symmetry operations in your<br>
> struct file (and inversion is added, unless -so is specified).<br>
> <br>
> Please note: When comparing total energies with different magnetization<br>
> directions in case.inso, it is strongly recommended to use a "common<br>
> symmetry" (eventually P1 or P-1) with identical number of inequivalent<br>
> atoms.<br>
> <br>
> So test init_so with ALL magn.directions (always using the original<br>
> struct file) and compare the symmetries. Then decide on a common<br>
> symmetry.<br>
> <br>
> A possible "trick" is always to displace an atom or change a,b,c a bit<br>
> until you get the desired symmetry. After init_lapw, change the<br>
> positions or a,b,c back to the original values (but do not run<br>
> init_lapw<br>
> again).<br>
> <br>
> <br>
> <br>
> > instgen_lapw -ask<br>
> > init_lapw -b -sp -prec 1 ...<br>
> > init_so_lapw<br>
> > runsp -so -p -ec ... -cc ...<br>
> ><br>
> > In the init_so_lapw script I can choose the magnetization<br>
> quantization<br>
> > axis (which becomes the Neel vector) and then symmetso automatically<br>
> > reduces the symmetries (if needed) and creates the new<br>
> case.struct and<br>
> > then a proper klist for SOC.<br>
> ><br>
> > Sometimes I have a feeling that the reduction of symmetries (due<br>
> to SOC)<br>
> > did not work properly (for example it was not reduced, even if I<br>
> might<br>
> > expect some reduction). I would then like to reduce the<br>
> symmetries by<br>
> > hand (they are listed in the case.struct file). Is there a way to<br>
> reduce<br>
> > symmetries "by hand" in the case.struct and still run the<br>
> calculation<br>
> > properly (with reduced symmetries and adequate klist)?<br>
> ><br>
> > Best,<br>
> > Lukasz<br>
> ><br>
> ><br>
> ><br>
> ><br>
> > On Fri, Feb 20, 2026 at 7:32 PM Peter Blaha<br>
> <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>>> wrote:<br>
> ><br>
> > There is a file case.normsoup/dn.<br>
> > It contains the up/dn charges for each eigenvalue after x<br>
> lapwso -up.<br>
> ><br>
> > In the next version, x qtl -so -up will provide a<br>
> case.qtlup/dn<br>
> > file, where the last column contains the total up (dn) charge.<br>
> ><br>
> > Of course, the interstital may contain spin-polarization, but<br>
> usually<br>
> > this will be small as compared to the spin-polarization of<br>
> the atoms.<br>
> ><br>
> ><br>
> > Am 20.02.2026 um 10:31 schrieb Lukasz Plucinski:<br>
> > > Dear All,<br>
> > ><br>
> > > I often use qtl to calculate "fat bands". With SOC this<br>
> allows to<br>
> > > attribute spin-polarization to bands, in spaghetti plots.<br>
> > ><br>
> > > I understand that both qtl and lapw2 only operate on charge<br>
> > within MTs.<br>
> > > Is there any way to get total charge per E(k) eigenvalue, that<br>
> > means a<br>
> > > sum of MT and interstitial? Of course then there is no<br>
> > > orbital character, but just for spin it should not matter.<br>
> > ><br>
> > > lapw5 can plot real space charge densities, so it seems the<br>
> > information<br>
> > > is there.<br>
> > ><br>
> > > I ask because I think in some materials interstitial spin for<br>
> > E(k) may<br>
> > > not be negligible and it would be useful if WIEN2k can<br>
> plot it.<br>
> > ><br>
> > > Best,<br>
> > > Lukasz<br>
> > ><br>
> > > _______________________________________________<br>
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> > <br>
> -----------------------------------------------------------------------<br>
> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060<br>
> Vienna<br>
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> -- <br>
> -----------------------------------------------------------------------<br>
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>><br>
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-- <br>
-----------------------------------------------------------------------<br>
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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