[Wien] lapwdm not working (anymore)?

[pluto]

Dear Prof. Blaha, dear All,

Regarding "grep THETA  case.outsymso". One gets two angles THETA and 
PHI.

Are the real (a1,a2,a3) and reciprocal (b1,b2,b3) vectors printed out 
explicitly somewhere in Cartesian coordinates (just for sanity checks)?

I understand that for hexagonal lattice a1 is oriented 30deg away from 
the x axis. It seems that PHI angle is then given with respect the x 
axis.

Best,
Lukasz




On 2024-11-26 17:06, Peter Blaha wrote:
> 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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>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>> 
> 
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