[Wien] lapwdm not working (anymore)?

[Peter Blaha]

initso_lapw   should reduce the symmetry operations to 16, not 12 (if M= 
0 0 1). It makes cubic --> tetragonal

Unfortunately, a quick test shows that   in *outputsymso  theta and phi 
is wrong and thus it reduces to a wrong symmetry.

I'll debug it as quick as possible.

Peter


Am 26.11.2024 um 16:03 schrieb Stefaan Cottenier via Wien:
> Dear WIEN2k community,
> 
> I am struggling with lapwdm, for calculating the orbital magnetic 
> moment. This feature worked fine many years ago, but I am not able to 
> get it working right now.
> 
> Tests are done with WIEN2k 23.2, not with the current version (not 
> available on the resources to which I currently have access). But I 
> guess this does not matter for this test.
> 
> bcc Fe is the test case:
> 
> blebleble                                s-o calc. M||  0.00  0.00  1.00
> 
> B                            1 229
> 
>               RELA
> 
>    5.410352  5.410352  5.410352 90.000000 90.000000 90.000000
> 
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> 
> MULT= 1          ISPLIT=-2
> 
> Fe1        NPT=  781  R0=.000050000 RMT=   2.19000   Z:  26.00000
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                       0.0000000 1.0000000 0.0000000
> 
>                       0.0000000 0.0000000 1.0000000
> 
>     0      NUMBER OF SYMMETRY OPERATIONS
> 
> Initialization:
> 
> init_lapw -prec 1 -rkmax 7.5 -numk 8000
> 
> init_so_lapw
> 
> In the latter step, all defaults were accepted and symmetso was allowed 
> to run. It reduces the number of symmetry operations from 48 to 12. 
> There are several ‘warnings’ in case.outsymso, but I guess these are 
> normal and indicate the 36 symmetry operations that are eliminated.
> 
> The case is run by:
> 
> runsp -so -cc 0.00001
> 
> and converges in 12 iterations, without problems.
> 
> I then prepare the following case.indmc file:
> 
> -12.                      Emin cutoff energy
> 
> 1                       number of atoms for which density matrix is 
> calculated
> 
> 1  4  0 1 2 3      index of 1st atom, number of L's, L1
> 
> 1 3           r-index, (l,s)index
> 
> This should give the orbital contribution to the orbital moment for the 
> s, p, d and f orbitals of the iron atom (not all of them relevant for 
> this element and this property, I know).
> 
> When running lapwdm, there is an error message in stdout :
> 
> x lapwdm -c -so -up
> 
> Error: check case.outputdmup, symmetry might be wrong
> 
> The output file case.scfdmup has only a single line:
> 
> Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
> 
> And the output file case.outputdmup terminates with an extra line (which 
> is presumably an error message) after heaving dealt with the second 
> symmetry operation:
> 
> 2 Euler angles: a,b,c:    270.0   90.0    0.0
> 
> # of operation, phase, det:
> 
>             2   4.71238896548353       0.000000000000000E+000
> 
> symm. operation            2  so-det=  0.000000000000000E+000
> 
> Did I overlook something, has something changed to the procedure (I 
> can’t find any hint for this in the usersguide) or is this feature broken?
> 
> Thanks,
> 
> Stefaan
> 
> 
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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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