[Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?
Laurence Marks
L-marks at northwestern.edu
Tue Oct 9 16:27:01 CEST 2018
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> 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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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