[Wien] Reg: problem with SOC in magnetic case

[Peram sreenivasa reddy]

Dear Wien2k,

                   I am trying to run SO in magnetic case. In non-magnetic
case SO completed with out any error. In magnetic case i got error like
below when i run "runsp_lapw -so".


 LAPW0 END
 LAPW1 END
 LAPW1 END
LAPWSO END
L2main - QTL-B Error

After this i checked all error files which are dndstart.error,
dnlapw1.error, dstart.error, lapw0.error,  lapwso.error, updstart.error,
uplapw1.error. But in "uplapw2.error file " only I found like below. In
remaining error files nothing was wrtten.

Error in LAPW2
 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

After this i checked all scf files which are GGA-mag-so.scf
GGA-mag-so.scf0    GGA-mag-so.scf1dn  GGA-mag-so.scf1up  GGA-mag-so.scf2up
GGA-mag-so.scfso

In GGA-mag-so.scf file nothing was written.

In GGA-mag-so.scf0 file no warning came.

In GGA-mag-so.scf1dn file, i found the warning like below

:WAR   :            34 EIGENVALUES BELOW THE ENERGY   -9.00000
       ********************************************************

:WAR   :            29 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            28 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            29 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            29 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            30 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            28 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            30 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            30 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            29 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            30 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            29 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            30 EIGENVALUES BELOW THE ENERGY   -9.00000

In  GGA-mag-so.scf1up file also i found same warning as below

:WAR   :            34 EIGENVALUES BELOW THE ENERGY   -9.00000
       ********************************************************

:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            29 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            30 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            31 EIGENVALUES BELOW THE ENERGY   -9.00000
:WAR   :            30 EIGENVALUES BELOW THE ENERGY   -9.00000


In GGA-mag-so.scf2up file, i found the warning as like below

:WARN : QTL-B value eq.  30.30 in Band of energy  -3.51398  ATOM=    3  L=
2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)


In GGA-mag-so.scfso file no warning i found.


I am giving my case.in1 file and case.inso file

case.in1 file is shown below

WFFIL  EF=.3000   (WFFIL, WFPRI, ENFIL, SUPWF)
  9.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -3.72      0.001 STOP 1
 1   -2.07      0.002 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.005 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.35      0.001 STOP 1
 1   -2.58      0.002 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.005 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -4.80      0.001 STOP 1
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       5.0    95   emin/emax/nband


case.inso file is shown below

WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
 2                       number of atoms with RLO
1 -2.07 0.002 CONT             atom-number, E-param for RLO
2 -2.58 0.002 CONT             atom-number, E-param for RLO
1 3      number of atoms without SO, atomnumbers


These are the details which i have. How much value of E and L can i take to
resolve the problem.

I tried with different values. But i didn't get.

I am thinking that the people who are doing spin orbit calculations may
know the problem. Please suggest me how to resolve the problem.

Thanking you in advance.....
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