[Wien] GGA+SO for AFM NiO

[bruce.tian]

Dear Xavier and Wien2k users:

Thanks for your reply!
I did the calculation without AFM option. First I ran the SCF without
SO. everything is ok. Then I ran SCF with SO and I got error message
like the following, what is the problem?
Why AFM cannot support the SO?
I want to do mbj+SO calculation for AFM NiO. Shall I give up AFM
option and just finished at spin-polarized calculation. For mbj
calculation with AFM option I use the converge criteria
Energy 0.0001Ry and Charge 0.0001e. 100 k-points are used. At about
80th iteration the Charge is converged and Energy is not. If one does
more iterations Energy will be a minus value
. In this case what shall I do? Lower the converge criteria or just
ignore the unconverge message.

Thanks!
best regards


ERROR MESSAGE:
>   stop error
0804B021  Unknown               Unknown  Unknown
libc.so.6          411A4BD6  Unknown               Unknown  Unknown
lapwso             0804B114  Unknown               Unknown  Unknown
lapwso             08065DBC  MAIN__                    117  lapwso.f
lapwso             08060A21  init_                      74  init.f
lapwso             080A05A3  Unknown               Unknown  Unknown
lapwso             080A2631  Unknown               Unknown  Unknown
lapwso             08088EB1  Unknown               Unknown  Unknown
lapwso             08089646  Unknown               Unknown  Unknown
lapwso             080B7661  Unknown               Unknown  Unknown
lapwso             080FB8F5  Unknown               Unknown  Unknown
lapwso             080FCB79  Unknown               Unknown  Unknown
Image              PC        Routine            Line        Source
forrtl: severe (64): input conversion error, unit 5, file
/home/lapw/NiO-test1/NiO-test1.inso
 LAPW1 END
 LAPW1 END
 LAPW0 END
hup: Command not found.



*.inso:
WFFIL
 4  1  0                      llmax,ipr,kpot
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 NX                           number of atoms for which RLO is added
 NX1   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0                    number of atoms for which SO is switch
off; atomslapwso
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