[Wien] runfsm

[Yongbin Lee]

 Dear Prof. Blaha,
  Thank you for your comment.
 I think I might find where problem cames from.
 I have used "local space" of my cluster for scratch directory.
 In this case, I guess, script "runsfm_lapw" is not able to copy "*vector" files
 With scratch directory in the HOME, I got the magnetic moment which I expected

  Sincerely
  Yongbin  

> Are you using the current version of WIEN2k ?
> 
> I don't know where this problem comes from. Your analysis sounds ok, 
> please check the dayfile if the order of the calculations is ok.
> The idea of fsm calculations is that you first run
> x lapw1 -up; then cp energyup/vectorup to energydn/vectordn (thus both 
> "spins" have identical eigenvalues.
> x lapw2 -up with "larger NE".
> x lapw1 -dn; cp the energydn... to up
> x lapw2 -dn
> 
> Thus the down spin calculation should NOT have any info on spin-up.
> 
> PS: Please check the mailing list AND post questions there, not at my 
> private email! (www.wien2k.at)
> 
> Yongbin Lee schrieb:
> >  Dear Prof. Blaha,
> >   I have tested fixed-spin-momnet calculation with FCC Fe structure and got
> > strange result.
> >  
> >   I tried "runfsm_lapw -m 1.50 -i 99 -cc 0.0001 -ec 0.0001 -p". 
> > The script created *.in2up, and *.in2dn file as below.
> > 
> > *.in2up
> > 
> >  TOT             (TOT,FOR,QTL,EFG,FERMI)
> >       -9.0      15.5     0.50 0.05      EMIN, NE, ESEPERMIN, ESEPER0
> > TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
> >   0 0  4 0  4 4  6 0  6 4
> >  12.          GMAX
> > NOFILE        FILE/NOFILE  write recprlist
> > 
> > *.in2dn
> > 
> > TOT             (TOT,FOR,QTL,EFG,FERMI)
> >       -9.0      12.5     0.50 0.05      EMIN, NE, ESEPERMIN, ESEPER0
> > TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
> >   0 0  4 0  4 4  6 0  6 4
> >  12.          GMAX
> > NOFILE        FILE/NOFILE  write recprlist
> > 
> > With this input, I expected 1.5 bohr magneton/cell for magnetic moment but
> > the result is
> > 
> > :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.19055
> > :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.00672
> > :MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    3.19727
> > 
> > I think the problem comes from the fermi energy calculation for spin dn part.
> > In this clculation, spin up, down part Fermi energy should result half number of
> > occupied electrons which are given in input *.in2up, *.in2dn file. So the spin
> > up,down electron occupation number should be (15.5/2) and (12.5/2). The result
> > is as below.
> > 
> >  spin up
> > :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     7.484699
> > :CHA  : TOTAL CHARGE INSIDE UNIT CELL =       7.749974
> > 
> >  spin dn
> > :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     4.478072
> > :CHA  : TOTAL CHARGE INSIDE UNIT CELL =       4.697985
> > 
> >  Spin up is ok but spin down has about 4.7 instead of 6.3.
> > It looks to me "lapw2 -dn" finds fermi energy which gives "(12.5-7.75)=(input
> > electrons-spin up occupied electron)" occupied electrons instead of
> > "(12.5/2)=(input electrons/2)" 
> > 
> > Did I miss something ?
> > 
> > Sincerely
> >  Yongbin
> > 
> 
> -- 
> 
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: 
> http://info.tuwien.ac.at/theochem/
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>