[Wien] lapwdm not working (anymore)?

Tue Nov 26 17:33:01 CET 2024

Thanks, Peter - that was very fast...!

Stefaan

-----Oorspronkelijk bericht-----
Van: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> Namens Peter Blaha
Verzonden: dinsdag 26 november 2024 17:07
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] lapwdm not working (anymore)?

Dear WIEN2k users,

Unfortunately since WIEN2k_23.1 a severe bug was introduced in SRC_symmetso/angle.f

It may lead to a wrong symmetry reduction due to spin-orbit interactions.

The bug is active in magnetic (spinpolarized) spin-orbit calculations at
least for   B  and F cubic and orthorhombic CXY, CXZ and CYZ lattices,
where the magnetization direction was multiplied by the primitive Bravais matrix and thus e.g the (0 0 1) direction was moved into (1 1 1) or (1 1 0), resulting into wrong Euler angles theta and phi  and thus to wrong symmetry.

It should NOT be active for   P, H and R  lattices.

If you have done SO  calculations with WIEN2k_23 or 24, please check

grep THETA  case.outsymso

and check if theta (the angle between M and z) and phi agree with expectations according to the selected M-direction in case.inso.

Please replace the attached angle.f subroutine in SRC_symmetso and recompile.

Best regards
Peter Blaha

PS: Special thanks to Stefaan, who reported the problem of SO calculations.

Am 26.11.2024 um 16:22 schrieb 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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--
-----------------------------------------------------------------------
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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