[Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Oct 9 16:57:44 CEST 2018
There are 2 different topics:
one is: how can I manipulate the spin state. Besides the methods listed
below (runfsm works only for a ferromagnet !), one can directly change
the dmatup/dn files.
If you look at your dmat files, for the first atom !! (Eu) you find
values close to 1 (0.9xx) in all diagonal elements (1,1), (2,2),
(3,3),... of spin-up, but nearly zero of spin dn.
The trace of the dmats gives you the total 4f electron number of up and dn.
You could now change one of the dmatup(x,x) values to zero and increase
the corresponding element in dmatdn to one. (PS: Here is the problem,
one could make many different changes in that ways ....)
Then run
x orb -up/dn
runsp -orbc
grep :MMT case.scf (has the total moment changed ??)
and only then you would free the dmatus again using
runsp -orb
I'm pretty sure you will come back to your original solution with M=7
---------------
However, I very much doubt that this is meaningful. You have a Eu2+ ion,
and Eu2+ should have 7 spin-up and zero spin-dn 4f electrons.
Why would you like to change the spin state ???
On 10/9/18 4:27 PM, Laurence Marks wrote:
> This is not trivial. It also may not work; you can only reduce the spin
> state if there is a true local minimum, otherwise it will pop out of the
> state. Two approaches, which can be combined:
>
> 1) Use runfsm_lapw
> For this:
> a) Save your previous calculation
> b) Read /*carefully* the documentation./
> /c) Use runfsm_lapw -m XX as appropriate. runfsm will accept -orb./
> /
> /
> /2) Change the spin/
> /a) Save your previous calculation/
> /b) Read *carefully* the documentation for lstart, and understand the
> case.inst file./
> /c) Run some simple cases (e.g. Cr metal) where you vary the initial
> spin state in case.inst, so you understand./
> /d) In your previous calculation, do "x dstart -super ; x dstart -super
> -up ; x dstart -super -dn"/
> /e) Carefully edit case.inst so you change the spin on (for your case)
> the Eu atom/
> /f) Do "x lstart"/
> /g) Do "clmextrapol ; clmextrapol -up ; clmextrapol -dn"/
> /
> /
> /You will have shifted the spin by the difference between your old and
> new case.inst. Now run runfsm_lapw or runsp_lapw. (You may need to
> delete the old case.dmat**) The spin may go back to what it was, in
> which case what you are trying to do is physically incorrect./
> /
> /
> /N.B., there is a third "better" method using constraints in mixer. I am
> mulling over adding this to the next release if I have time. So far the
> only feedback I received was that this would not be that significant an
> addition; maybe others would like to give their opinion./
>
> On Sat, Oct 6, 2018 at 12:54 PM Dinesh Yadav <yadavdk072 at gmail.com
> <mailto:yadavdk072 at gmail.com>> wrote:
>
> Dear WIEN2k experts and users,
> I want to vary spin magnetic moment of individual atoms
> with changing in
> case.dmatup/dn files. For now, I want to perform on EuTiO3. In GGA
> calculation spin mag. moment of Eu=6.68
> But I want to reduce magnetic moment of Eu by 2 by GGA+U calculations.
> What should I do?
> How to edit case.dmatup/dn files for desired moment?
> case.dmatup/dn and case.scfdmup/dn are appended below respectively;
>
> Anyone can Kindly help me.
> Thanks in advance !!
>
> case.dmatup:
> 1 atom density matrix
> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
> orthogonal system
> 9.65529425E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 9.19036007E-01 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 2.75998613E-02 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 9.57972051E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.46347865E-02 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 9.76865431E-01 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 9.57972051E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 2.75998613E-02 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 9.19036007E-01 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 9.65529425E-01 0.00000000E+00
> 2 atom density matrix
> 2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
> orthogonal system
> 1.48038801E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.86922705E-02 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 1.29346543E-01 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.66731060E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 1.29346543E-01 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 1.86922705E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.48038801E-01 0.00000000E+00
>
> case.dmatdn:
> 1 atom density matrix
> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
> orthogonal system
> 2.74084307E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> -1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 3.34319867E-03 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 1.64228967E-03 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3.63870114E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> -1.73869512E-03 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 1.39405544E-03 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> -1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3.63870114E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 1.64228967E-03 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 3.34319867E-03 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> -1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 2.74084307E-03 0.00000000E+00
> 2 atom density matrix
> 2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
> orthogonal system
> 1.19798713E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 4.36955963E-02 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 7.61031131E-02 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.63494319E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 7.61031131E-02 0.00000000E+00
> 0.00000000E+00 0.00000000E+00
> 4.36955963E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1.19798713E-01 0.00000000E+00
>
> case.scfdmup:
> Density matrix UPUP block, real part. L= 3
> 0.96542 0.00000 -0.00000 -0.00000 0.01470 -0.00000 -0.00000
> 0.00000 0.91885 -0.00000 -0.00000 -0.00000 0.02758 0.00000
> 0.00000 -0.00000 0.95782 -0.00000 0.00000 0.00000 0.01470
> -0.00000 0.00000 -0.00000 0.97681 0.00000 0.00000 0.00000
> 0.01470 -0.00000 0.00000 0.00000 0.95782 0.00000 0.00000
> -0.00000 0.02758 0.00000 -0.00000 0.00000 0.91885 -0.00000
> -0.00000 0.00000 0.01470 0.00000 -0.00000 -0.00000 0.96542
> Density matrix, imag part
> -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
> -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
> -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
> -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
> -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
> 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
> -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
>
> :TRA001: TRACE of UPUP MATRIX= 6.66100 0.00000
> :POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000
> -0.00000
>
>
>
> :ORB001: ORBITAL MOMENT: 0.00000 0.00000 -0.00000 PROJECTION ON M
> -0.00000
> :SPI001: SPIN MOMENT: -0.00000 0.00000 -6.66100 PROJECTION ON M
> -6.66100
> Density matrix UPUP block, real part. L= 2
> 0.14814 0.00000 0.00000 0.00000 0.01858
> 0.00000 0.12956 -0.00000 0.00000 -0.00000
> -0.00000 -0.00000 0.16672 0.00000 -0.00000
> 0.00000 0.00000 0.00000 0.12956 -0.00000
> 0.01858 -0.00000 0.00000 -0.00000 0.14814
> Density matrix, imag part
> 0.00000 0.00000 -0.00000 -0.00000 0.00000
> 0.00000 -0.00000 -0.00000 0.00000 0.00000
> 0.00000 0.00000 0.00000 0.00000 -0.00000
> 0.00000 -0.00000 -0.00000 0.00000 0.00000
> -0.00000 -0.00000 0.00000 0.00000 -0.00000
>
> :TRA002: TRACE of UPUP MATRIX= 0.72212 0.00000
> :POM002UP ORBITAL MOMENT in global orthog. system= 0.00000
> 0.00000 0.00000
>
>
>
> :ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON
> M 0.00000
> :SPI002: SPIN MOMENT: -0.00000 0.00000 -0.72212 PROJECTION ON M
> -0.72212
>
> case.scfdmdn:
> Density matrix UPUP block, real part. L= 3
> 0.00275 0.00000 -0.00000 0.00000 -0.00175 -0.00000 -0.00000
> 0.00000 0.00336 0.00000 0.00000 -0.00000 0.00165 0.00000
> 0.00000 0.00000 0.00365 0.00000 -0.00000 0.00000 -0.00175
> 0.00000 0.00000 0.00000 0.00140 -0.00000 0.00000 -0.00000
> -0.00175 -0.00000 -0.00000 -0.00000 0.00365 -0.00000 0.00000
> -0.00000 0.00165 0.00000 0.00000 -0.00000 0.00336 -0.00000
> -0.00000 0.00000 -0.00175 -0.00000 -0.00000 -0.00000 0.00275
> Density matrix, imag part
> 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
> 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
> -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
> -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
> 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
> -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
> 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
>
> :TRA001: TRACE of UPUP MATRIX= 0.02092 0.00000
> :POM001UP ORBITAL MOMENT in global orthog. system= -0.00000 -0.00000
> -0.00000
>
>
>
> :ORB001: ORBITAL MOMENT: -0.00000 -0.00000 -0.00000 PROJECTION ON M
> -0.00000
> :SPI001: SPIN MOMENT: -0.00000 0.00000 -0.02092 PROJECTION ON M
> -0.02092
> Density matrix UPUP block, real part. L= 2
> 0.11976 0.00000 -0.00000 -0.00000 0.04373
> 0.00000 0.07603 -0.00000 -0.00000 0.00000
> 0.00000 -0.00000 0.16350 0.00000 0.00000
> -0.00000 -0.00000 0.00000 0.07603 -0.00000
> 0.04373 0.00000 -0.00000 -0.00000 0.11976
> Density matrix, imag part
> -0.00000 0.00000 -0.00000 -0.00000 0.00000
> -0.00000 -0.00000 -0.00000 -0.00000 0.00000
> 0.00000 0.00000 0.00000 0.00000 -0.00000
> 0.00000 0.00000 -0.00000 0.00000 -0.00000
> -0.00000 -0.00000 0.00000 0.00000 0.00000
>
> :TRA002: TRACE of UPUP MATRIX= 0.55509 0.00000
> :POM002UP ORBITAL MOMENT in global orthog. system= 0.00000
> 0.00000 0.00000
>
>
>
> :ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON
> M 0.00000
> :SPI002: SPIN MOMENT: -0.00000 0.00000 -0.55509 PROJECTION ON M
> -0.55509
>
>
>
> Regards,
> Dinesh yadav
> Central Department of Physics,
> Tribhuvan University, Kathmandu.
>
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu <http://www.numis.northwestern.edu> ;
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> <http://MURI4D.numis.northwestern.edu>
> Partner of the CFW 100% program for gender equity,
> www.cfw.org/100-percent <http://www.cfw.org/100-percent>
> Co-Editor, Acta Cryst A
>
> _______________________________________________
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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