[Wien] spin and orbital moments
foyevtsova at th.physik.uni-frankfurt.de
foyevtsova at th.physik.uni-frankfurt.de
Sun Jul 1 12:29:33 CEST 2012
Dear Gavin,
in case.outputdmup, for instance, I find only this information on angles:
120.0 60.0 angle (M,z), angle (M,x) deg
Here below is a passage where this line comes from:
SUBSTANCE = blebleble
s-o calc. M|| 1.00 1.00 -1.00
LATTICE = P
LATTICE CONSTANTS ARE = 13.6697120 13.6697120 13.6697120
NUMBER OF ATOMS IN UNITCELL = 15
MODE OF CALCULATION IS = RELA
BR1, BR2
0.56295 -0.18765 -0.18765 0.56295 -0.18765 -0.18765
0.00000 0.53075 -0.26537 0.00000 0.53075 -0.26537
0.00000 0.00000 0.45964 0.00000 0.00000 0.45964
alpha test 1.04719755119660 1.04719755119660
1.04719755119660
SO= T
Spin-polarized + s-o calculation, M|| 1.000 1.000 -1.000
alpha test 1.04719755119660 1.04719755119660
1.04719755119660
LATTICE:P
alpha test 1.04719755119660 1.04719755119660
1.04719755119660
120.0 60.0 angle (M,z), angle (M,x) deg
SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM
There is no information on THETA and PHI.
> Do you have a case.outputdm, case.outputdmup, or case.outputdmdn file?
> Can you see if the THETA and PHI is different from that in case.outsymso?
>
> How to explain the 1st iteration ORB005, since sqrt((-0.08361)**2 +
> (-0.01872)**2 + (0.02851)**2) = +0.0903 != -0.06454
Sorry, this is my mistake: what you see is the last iteration. The true
first iteration is
:ORB005: ORBITAL MOMENT: -0.03637 -0.06090 0.04160 PROJECTION ON M -0.08224
For these values, sqrt(x**2 + y**2 + z**2) indeed holds. Then, in the
converged solution the orbital moment deviates from M.
Could it be that something is wrong in the code?
>
> For those angles, I also get 0.927 for SPI005 and -0.06356 for ORB005.
> If THETA and PHI in case.outputdm are slightly different, then both
> calculations could work out.
>
> Kind Regards
>
> On 6/29/2012 7:36 AM, Kateryna Foyevtsova wrote:
>> Dear Gavin,
>>
>> that's the point: sqrt(x**2 + y**2 + z**2) works! I indeed get 1.075
>> when I insert my x, y and z into this equation!
>>
>> >From case.outsymso:
>>
>> THETA, PHI 1.57079632679490 0.955316618124509
>>
>> and using your formula I get 0.927.
>>
>> Bests
>>
>> On 29/06/12 14:49, Gavin Abo wrote:
>>> That should be because the equation is not sqrt(x**2 + y**2 + z**2).
>>>
>>> The equation that it seems to use is
>>> sin(theta)*(cos(phi)*x+sin(phi)*y)+cos(theta)*z for both ORBxxx and
>>> SPIxxx.
>>>
>>> So, sin(theta)*(cos(phi)*0.46560+sin(phi)*0.80642)+cos(theta)*0.53749 =
>>> 1.075 (projection on the M axis).
>>>
>>> What are the values of phi and theta? I believe they are given in
>>> case.outputdm(up/dn). Hopefully the values satisfy the equation, else
>>> I
>>> must have overlooked something.
>>>
>>> On 6/29/2012 1:54 AM, Kateryna Foyevtsova wrote:
>>>> Dear Gavin,
>>>>
>>>> thanks a lot for your detailed answer and the very useful links!
>>>>
>>>> If ORBxxx and SPIxxx are in CCS, how to explain the fact that for, eg,
>>>> SPI005 in the first iteration
>>>>
>>>> sqrt(0.46560**2 + 0.80642**2 + 0.53749**2) = 1.075
>>>>
>>>> ie, exactly the projection on the M axis. I would not expect that if
>>>> 0.46560, 0.80642 and 0.53749 were projections on the non-orthogonal
>>>> axes. That is for me the hardest thing to understand.
>>>>
>>>> Best regards,
>>>> Kateryna
>>>>
>>>>
>>>> On 29/06/12 04:49, Gavin Abo wrote:
>>>>> 1) In which coordinate system are SPI005 and ORB005 given?
>>>>>
>>>>> In Appendix C (http://www.wien2k.at/reg_user/textbooks/) of "New
>>>>> notes
>>>>> about Hyperfinefield calculations (ps)", it mentions that the
>>>>> subroutine
>>>>> /couplx/ (of lapwdm) now calculates matrices of all components of
>>>>> spin
>>>>> and orbital momentum in the "crystal coordinate system
>>>>> (sx,sy,sz,lx,ly,lz)". Therefore, *I believe the x, y, and z values of
>>>>> SPIxxx and ORBxxx are also in the crystal coordinate system (CCS),
>>>>> while
>>>>> the M values ("PROJECTION ON M" values) are parallel to the
>>>>> magnetization. *
>>>>>
>>>>> If your good with reading fortan, you can look into the code. I don't
>>>>> full understand what is going on in the code, but I believe the
>>>>> "direction to M" (in your case: 1 1 -1) specified in case.inso is
>>>>> read
>>>>> in SRC_lapwdm/lapwdm.f. Then, the angles theta and phi between the
>>>>> "direction to M" and CCS are calculated in SRC_lapwdm/angle.f. Next,
>>>>> the
>>>>> x, y, and z values of SPIxxx and ORBxxx are calculated in the CCS.
>>>>> The
>>>>> x, y, and z values are written to case.outputdm(up/dn) and
>>>>> case.scfdm(up/dn), while a Cartesian to spherical equation [r =
>>>>> sin(theta)*(cos(phi)*x+sin(phi)y)+cos(theta)*z] is used to calculate
>>>>> the
>>>>> radius (M) using the x, y, and z, theta, and phi values before
>>>>> writing
>>>>> to the same output files as performed by SRC_lapwdm/output.f.
>>>>>
>>>>> 2) Why for the first iteration MMI005 is not even roughly equal to
>>>>> SPI005 + ORB005?
>>>>>
>>>>> SPIxxx is the spin moment calculated from selected electrons only
>>>>> (usually d or f).
>>>>>
>>>>> MMIxxx is the sum from all electrons (s, p, d and f states) inside
>>>>> the
>>>>> atomic sphere xxx.
>>>>>
>>>>> ORBxxx is the orbital magnetic moment.
>>>>>
>>>>> So*MMIxxx = SPIxxx + ORBxxx is not necessarily true.*
>>>>>
>>>>> See the reference links below for more information:
>>>>>
>>>>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015296.html
>>>>>
>>>>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-April/010820.html
>>>>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-January/004399.html
>>>>>
>>>>>
>>>>> On 6/28/2012 9:18 AM, Kateryna Foyevtsova wrote:
>>>>>> Dear Wien2k developers,
>>>>>>
>>>>>> I use wien2k version 11.1 to run spin-polarized GGA+U calculations
>>>>>> with
>>>>>> SO coupling for a molibdenum oxide.
>>>>>> The symmetry of the system is the following
>>>>>>
>>>>>> blebleble s-o calc. M|| 1.00 1.00
>>>>>> -1.00
>>>>>> P 15 2 P-
>>>>>> RELA
>>>>>> 13.669712 13.669712 13.669712 60.000000 60.000000 60.000000
>>>>>>
>>>>>> As you see, I set magnetization axis to 1 1 -1, which should be in
>>>>>> terms
>>>>>> of (non-orthogonal) lattice vectors.
>>>>>> With the help of xcrysden and case.outsymso, I can deduce that this
>>>>>> direction corresponds to the 0.577350, 0.816497, 0 direction in
>>>>>> terms of
>>>>>> the cartesian global coordinate system.
>>>>>>
>>>>>> When I converge the electron density with (without using any
>>>>>> previously
>>>>>> converged non-relativistic calculation)
>>>>>>
>>>>>> runsp_lapw -p -orb -so -dm
>>>>>>
>>>>>> I get the following data for the first and the last iteration on one
>>>>>> of
>>>>>> the Mo atoms:
>>>>>>
>>>>>> 1. iteration:
>>>>>> :SPI005: SPIN MOMENT: 0.46560 0.80642 -0.53749 PROJECTION ON M
>>>>>> 1.07518
>>>>>> :ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M
>>>>>> -0.06454
>>>>>> :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.86180
>>>>>>
>>>>>> last iteration (converged solution):
>>>>>> :SPI005: SPIN MOMENT: 0.61653 1.06239 -0.70860 PROJECTION ON M
>>>>>> 1.41804
>>>>>> :ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M
>>>>>> -0.06454
>>>>>> :MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.43149
>>>>>>
>>>>>> Now, I am struggling to understand two things:
>>>>>> 1) In which coordinate system are SPI005 and ORB005 given?
>>>>>> If they were given in the global cartesian coordinate system, they
>>>>>> would
>>>>>> be parallel to 0.577350, 0.816497, 0, but they are not.
>>>>>>
>>>>>> 2) Why for the first iteration MMI005 is not even roughly equal to
>>>>>> SPI005 + ORB005?
>>>>>>
>>>>>> Thank you very much!
>>>>>> Kateryna Foyevtsova
>>>>>>
>>>>>> P.S. When I perform relativistic calculations starting with a
>>>>>> preconverged electron density of the non-relativistic solution I get
>>>>>> the
>>>>>> same final result.
>>>>>> _______________________________________________
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>>>>>>
>>>>>
>>>>>
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