[Wien] ORB Causing oscillating orbital moment
David Tompsett
dat36 at cam.ac.uk
Thu Apr 15 23:21:00 CEST 2010
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.
--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/
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