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 <yadavdk...@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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