Well, we can only guess something because there is not enough information.
Clearly: qtl has a limit of 25 atoms in case.inqtl
It should give you a corresponding error message, so you should be aware
of that.
On the other hand you said you limit the number of atoms to 2 in
case.inqtl, so this should not cause an error.
I would need the struct file together with an exact description of what
you have done and what does not work. Otherwise I cannot reproduce things.
PS: Why are you setting RLOs for all atoms ?? It does not make sense for
valence electrons of light atoms.
PPS: I'm also surprised that SO with (100) does not break more symmetry ???
Am 15.03.2023 um 01:32 schrieb pluto via Wien:
Dear All,
I am calculating one of the 1T TMDC materials. This material e.g. has a
spin-polarized Dirac cone on the surface (see e.g. DOI
10.1088/2516-1075/ab09b7 for review of similar materials).
I calculated 10L (15 inequivalent atoms) and 20L (30 inequivalent atoms)
slabs. I allowed sgroup to find the space group (no. 164) in order to
speed up the calculation. In this case it means each inequivalent atom
has 2 equivalent positions.
It is a spin polarized calculation with SOC. Band structures look good
compared to the literature Wannier calculations.
One obvious test is to check spin polarization of the Dirac cone.
Band characters can be calculated either using
x lapw2 -band -qtl -up/dn -so (default in w2web)
or using
x qtl -band -up/dn -so
Importantly, in order to make x qtl work I need to
cp case.in1 case.in1c
although the system does have inversion (otherwise qtl gives an error
and nothing is calculated). Is this allowed?
Another problem is that for the 20L slab x spaghetti does not want to
plot fat bands out of case.qtlup/dn produced by "x qtl". I didn't look
at the case.qtlup/dn files in detail yet (I will, but it might take a
while), but either they are incomplete (i.e. x qtl cannot handle a big
slab), or spaghetti cannot handle these files beyond a certain size
limit. On the other hand case.qtlup/dn produced by x lapw2 always work
with fat bands. Of couse when using x qtl I limit the number of atoms in
case.inq, and I typically only calculate characters for 2 outermost
atoms (my case.inq pasted below). For 10L slab everything works fine.
The plotted results (using w2web) for these two cases look very
different. I tried plotting characters on couple of outermost atoms.
x lapw2 does not show any spin polarization of the Dirac cone
x qtl shows clear very high polarization of the Dirac cone
This happens when I plot total character on a particular atom, is it not
an effect related to some Y_lm character or things like that.
I think in general I should split all atoms in order to get correct spin
polarization (the so-called hidden spin polarization introduced by
Zunger/Freeman). This is what one had to do with the 2H MoS2
calculations several years back. But splitting all atoms would probably
make 20L slab calculation prohibitive on my system (I think 20L would be
unrealistic).
But perhaps the QTL program can somehow do the job of splitting the
equivalent atoms even on slab with equivalent positions.
I also paste below case.inso, note that the direction of spin
polarization quant. axis is along 100, i.e. in-plane, as it should for
these materials.
Best,
Lukasz
case.inq file:
-9.0 3.0 Emin Emax
2 number of atoms
1 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0 0 1
30 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0 0 1
case.inso
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.9 Emin, Emax
1 0 0 h,k,l (direction of magnetization)
30 number of atoms with RLO
1 -3.53 0.0001 STOP atom-number, E-param for RLO
2 -3.53 0.0001 STOP atom-number, E-param for RLO
3 -3.53 0.0001 STOP atom-number, E-param for RLO
4 -3.53 0.0001 STOP atom-number, E-param for RLO
5 -3.53 0.0001 STOP atom-number, E-param for RLO
6 -3.53 0.0001 STOP atom-number, E-param for RLO
7 -3.53 0.0001 STOP atom-number, E-param for RLO
8 -3.53 0.0001 STOP atom-number, E-param for RLO
9 -3.53 0.0001 STOP atom-number, E-param for RLO
10 -3.53 0.0001 STOP atom-number, E-param for RLO
11 0.30 0.0000 CONT atom-number, E-param for RLO
12 0.30 0.0000 CONT atom-number, E-param for RLO
13 0.30 0.0000 CONT atom-number, E-param for RLO
14 0.30 0.0000 CONT atom-number, E-param for RLO
15 0.30 0.0000 CONT atom-number, E-param for RLO
16 0.30 0.0000 CONT atom-number, E-param for RLO
17 0.30 0.0000 CONT atom-number, E-param for RLO
18 0.30 0.0000 CONT atom-number, E-param for RLO
19 0.30 0.0000 CONT atom-number, E-param for RLO
20 0.30 0.0000 CONT atom-number, E-param for RLO
21 0.30 0.0000 CONT atom-number, E-param for RLO
22 0.30 0.0000 CONT atom-number, E-param for RLO
23 0.30 0.0000 CONT atom-number, E-param for RLO
24 0.30 0.0000 CONT atom-number, E-param for RLO
25 0.30 0.0000 CONT atom-number, E-param for RLO
26 0.30 0.0000 CONT atom-number, E-param for RLO
27 0.30 0.0000 CONT atom-number, E-param for RLO
28 0.30 0.0000 CONT atom-number, E-param for RLO
29 0.30 0.0000 CONT atom-number, E-param for RLO
30 0.30 0.0000 CONT atom-number, E-param for RLO
0 0 number of atoms without SO, atomnumbers
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