<div dir="ltr">Dear Prof. Blaha,<div>Thank you again for the quick response.</div><div>The particular case is with CrSb (NiAs lattice) and M=001.</div><div>1. Cr and Sb atoms connected: space group 194, 24 symmetry operations</div><div>2. Disconnect Cr atoms into Cr1 and Cr2: space group 164, 12 symmetry operations</div><div><b>3. init_so_lapw with M=001: 12 symmetry operations remain (but I think only 6 should remain)</b></div><div>4. init_so_lapw with M=100: 4 symmetry operations remain</div><div>I might be doing something wrong, but this is how things work for me with automatic scripts. I can provide the case.struct if needed for testing.</div><div>Best,</div><div>Lukasz</div><div><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Feb 24, 2026 at 3:28 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 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 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 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 quantization <br>
> axis (which becomes the Neel vector) and then symmetso automatically <br>
> reduces the symmetries (if needed) and creates the new case.struct and <br>
> then a proper klist for SOC.<br>
> <br>
> Sometimes I have a feeling that the reduction of symmetries (due to SOC) <br>
> did not work properly (for example it was not reduced, even if I might <br>
> expect some reduction). I would then like to reduce the symmetries by <br>
> hand (they are listed in the case.struct file). Is there a way to reduce <br>
> symmetries "by hand" in the case.struct and still run the 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 <<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 lapwso -up.<br>
> <br>
> In the next version, x qtl -so -up will provide a 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 usually<br>
> this will be small as compared to the spin-polarization of 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 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 plot it.<br>
> ><br>
> > Best,<br>
> > Lukasz<br>
> ><br>
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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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