[Wien] ORB Causing oscillating orbital moment
Pavel Novak
novakp at fzu.cz
Fri Apr 16 13:45:40 CEST 2010
Dear David,
there may be nothing wrong with your setup. The oscillations may happen
because of the degeneracy of m_l=-2 and m_l=2 states. Look on Etot whether
it also oscillate or stay constant. Try to change .inorb so to use FLL
instead of AMF.
Regards Pavel
On Thu, 15 Apr 2010, David Tompsett wrote:
> Dear All,
>
> I am using the latest Wien2k release and am having a problem applying GGA+U.
>
> The problem is that in my case, the orbital occupation is oscillating its
> direction of angular momentum projection:
> : ORB002: ORBITAL MOMENT: 0.00000 1.94869 0.00000 PROJECTION ON M
> 1.94869
> : ORB002: ORBITAL MOMENT: 0.00000 -1.95317 0.00000 PROJECTION ON M
> -1.95317
> : ORB002: ORBITAL MOMENT: 0.00000 1.94830 0.00000 PROJECTION ON M
> 1.94830
> : ORB002: ORBITAL MOMENT: 0.00000 -1.95063 0.00000 PROJECTION ON M
> -1.95063
> : ORB002: ORBITAL MOMENT: 0.00000 1.94487 0.00000 PROJECTION ON M
> 1.94487
> : ORB002: ORBITAL MOMENT: 0.00000 -1.94873 0.00000 PROJECTION ON M
> -1.94873
> : ORB002: ORBITAL MOMENT: 0.00000 1.94262 0.00000 PROJECTION ON M
> 1.94262
> : ORB002: ORBITAL MOMENT: 0.00000 -1.94716 0.00000 PROJECTION ON M
> -1.94716
> : ORB002: ORBITAL MOMENT: 0.00000 1.94065 0.00000 PROJECTION ON M
> 1.94065
> : ORB002: ORBITAL MOMENT: 0.00000 -1.94457 0.00000 PROJECTION ON M
> -1.94457
> : ORB002: ORBITAL MOMENT: 0.00000 1.93849 0.00000 PROJECTION ON M
> 1.93849
> : ORB002: ORBITAL MOMENT: 0.00000 -1.94199 0.00000 PROJECTION ON M
> -1.94199
> : ORB002: ORBITAL MOMENT: 0.00000 1.93575 0.00000 PROJECTION ON M
> 1.93575
> : ORB002: ORBITAL MOMENT: 0.00000 -1.93961 0.00000 PROJECTION ON M
> -1.93961
> : ORB002: ORBITAL MOMENT: 0.00000 1.93236 0.00000 PROJECTION ON M
> 1.93236
> : ORB002: ORBITAL MOMENT: 0.00000 -1.93795 0.00000 PROJECTION ON M
> -1.93795
> : ORB002: ORBITAL MOMENT: 0.00000 1.92980 0.00000 PROJECTION ON M
> 1.92980
>
> I suspect that there is something wrong in my setup, but can not find the
> issue. The orbital potential is only applied to atom 2 of the structure. If I
> run with -orbc, I am able to stop the oscillation, but the case.vorbdn and
> case.dmatdn do not seem to agree. I am finding that an orbital potential
> case.vorbdn:
> 1 -1 1 0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin down
> 2 1 atom type, number of L
> 3 AMF 0.5880 0.0740 L, modus, U, J (Ry)
> -0.0195629414564 0.0000000000000
> 0.0000000081605 0.0000000000000
> 0.0007979346250 0.0000000000000
> -0.0000000002110 0.0000000000000
> 0.0055840762750 0.0000000000000
> -0.0000000009248 0.0000000000000
> 0.0006706997442 0.0000000000000
> 0.0000000081605 0.0000000000000
> 0.4265510144482 0.0000000000000
> -0.0000000118229 0.0000000000000
> -0.0183295218375 0.0000000000000
> -0.0000000005889 0.0000000000000
> -0.0441354964223 0.0000000000000
> 0.0000000009241 0.0000000000000
> 0.0007979346250 0.0000000000000
> -0.0000000118229 0.0000000000000
> -0.0545544870978 0.0000000000000
> 0.0000000010019 0.0000000000000
> 0.0033891210117 0.0000000000000
> 0.0000000011009 0.0000000000000
> 0.0055530963708 0.0000000000000
> -0.0000000002110 0.0000000000000
> -0.0183295218375 0.0000000000000
> 0.0000000010019 0.0000000000000
> -0.0358574209982 0.0000000000000
> -0.0000000018691 0.0000000000000
> 0.0015327253612 0.0000000000000
> -0.0000000001240 0.0000000000000
> 0.0055840762750 0.0000000000000
> -0.0000000005889 0.0000000000000
> 0.0033891210117 0.0000000000000
> -0.0000000018691 0.0000000000000
> -0.1062868398623 0.0000000000000
> 0.0000000000744 0.0000000000000
> 0.0018343004294 0.0000000000000
> -0.0000000009248 0.0000000000000
> -0.0441354964223 0.0000000000000
> 0.0000000011009 0.0000000000000
> 0.0015327253612 0.0000000000000
> 0.0000000000744 0.0000000000000
> -0.1028692472352 0.0000000000000
> -0.0000000001263 0.0000000000000
> 0.0006706997442 0.0000000000000
> 0.0000000009241 0.0000000000000
> 0.0055530963708 0.0000000000000
> -0.0000000001240 0.0000000000000
> 0.0018343004294 0.0000000000000
> -0.0000000001263 0.0000000000000
> -0.1074200777982 0.0000000000000
>
> when I use -orbc gives a case.dmatdn:
> 2 1 atom density matrix, multiplicity
> 3 0.000000 -1.866359 0.000000 L, Lx,Ly,Lz in global orthogonal system
> 0.97939364E+00 0.28272776E-25 -0.18830306E-09 -0.35995512E-16
> -0.14463678E-03 -0.24742895E-19 -0.79497702E-10 -0.82399365E-16
> -0.44255793E-03 -0.22823355E-18 0.17569764E-08 0.59847960E-16
> -0.14936280E-02 -0.10937279E-17
> -0.18830306E-09 0.31225023E-16 0.96926244E+00 -0.16155871E-25
> 0.19139838E-09 0.10408341E-15 -0.39346855E-02 -0.96222554E-18
> 0.23961906E-08 0.13357371E-15 0.97194332E-01 0.47642436E-16
> -0.17564074E-08 -0.36429193E-16
> -0.14463678E-03 0.24742951E-19 0.19139838E-09 -0.88470898E-16
> 0.98158424E+00 0.51698784E-25 -0.22145428E-10 0.24286129E-16
> -0.14495665E-03 -0.11226131E-19 -0.12949798E-08 0.55511152E-16
> -0.41840901E-03 -0.22743665E-18
> -0.79497702E-10 0.71123663E-16 -0.39346855E-02 0.96222520E-18
> -0.22145428E-10 -0.34694469E-17 0.97727929E+00 -0.12278462E-24
> 0.10153676E-08 -0.27755576E-16 0.38715005E-01 0.94725344E-17
> -0.69841729E-09 0.75460472E-16
> -0.44255793E-03 0.22823370E-18 0.23961906E-08 -0.11449175E-15
> -0.14495665E-03 0.11226800E-19 0.10153676E-08 0.45102811E-16
> 0.98113329E+00 -0.74317008E-24 -0.23303768E-07 -0.18908486E-15
> -0.10316816E-03 -0.22623036E-19
> 0.17569764E-08 -0.64184768E-16 0.97194332E-01 -0.47642436E-16
> -0.12949798E-08 -0.57245875E-16 0.38715005E-01 -0.94725341E-17
> -0.23303768E-07 0.18388069E-15 0.34532854E-01 -0.10372069E-23
> 0.17267853E-07 0.17737548E-15
> -0.14936280E-02 0.10937277E-17 -0.17564074E-08 0.33393427E-16
> -0.41840901E-03 0.22743636E-18 -0.69841729E-09 -0.65052131E-16
> -0.10316816E-03 0.22623611E-19 0.17267853E-07 -0.17130394E-15
> 0.98057716E+00 0.24233809E-25
>
>
> My case.inso is:
> WFFIL
> 4 1 0 llmax,ipr,kpot
> -10.0000 3.50000 emin,emax (output energy window)
> 0. 1. 0. direction of magnetization (lattice vectors)
> 1 number of atoms for which RLO is added
> 2 -1.87 0.01 atom number,e-lo,de (case.in1), repeat NX times
> 0 0 0 0 0 number of atoms for which SO is switch
> off; atoms
>
> case.inorb is:
> 1 1 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 2 1 3 iatom nlorb, lorb
> 0 nsic 0..AFM, 1..SIC, 2..HFM
> 0.588 0.074 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
>
> case.indmc is:
> -9. Emin cutoff energy
> 1 number of atoms for which density matrix is
> calculated
> 2 1 3 index of 1st atom, number of L's, L1
> 0 0 r-index, (l,s)index
>
> Any hints would be greatly appreciated.
>
> Thank you,
> David.
>
>
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