[Wien] Error while adding SO after mbj

[saurabh samant]

Dear WIEN2k authors and users,

I did a spin-polarized mbj test calculation of Ni (initialization as
in UG) which ran successfully. But when I tried to add spin-orbit
ineraction after mbj run the following error occurs:-

[saurabh at saurabh ni]$ initso_lapw

The file ni.in2c has been generated automatically

---->Please select the direction of the moment ( h k l )
               (For R-lattice in R coordinates)(default 0 0 1):
atom 1 is Ni

Select  atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without blanks)
for which you would NOT like to add SO interaction
 (default none, just press "enter" ):

For large spin orbit effects it might be necessary to include many more
eigenstates from lapw1 by increasing EMAX in case.in1(c).

---->Please enter EMAX(default 5.0 Ryd):

The radial basis set for heavy atoms with p-semicore states is very
limited. One can improve this by adding RLOs. Note: you MUST NOT add
RLOs for atoms like oxygen,.... therefore the default is set to NONE
---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
p-Energy parameters for Ni atom is :
 1    0.30      0.000 CONT 1
 1   -4.96      0.001 STOP 1

Would you like to add RLO? (Y/n)y
 Check the generated ni.inso file (RLOs,...)
 Check the generated ni.in1 file (Emax at the bottom of the file)

In spinpolarized case SO may reduce symmetry.

The program symmetso dedects the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become inequivalent in some cases).

Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
0.027u 0.005s 0:00.03 66.6%	0+0k 0+1096io 0pf+0w
 A new structure for SO calculations has been created (_so).
 If you commit it will create new  ni.struct, in1(c), in2c, inc,
 clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
 calculations)

NOTE: Files for -orb (ni.indm(c),inorb,dmatup/dn) must be adapted manually
Do you want to use the new structure for SO calculations ? (y/N)y

 We run KGEN to generate a new kmesh for the SO calculation:

Number of Kpoint in ni.klist is : 3000

---->Please enter Number of k-points in full BZ (default: 3000):

  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.624   1.624   1.624  14.422
 14.422  14.422
         244  k-points generated, ndiv=          14          14          14
KGEN ENDS
Do you want to rerun kgen ? (y/N)n
Please adapt ni.indm(c) manually and copy it to ni.indmc
Please adapt ni.inorb manually
For a cubic case, it is more save to start the first scf-cycle
using    runsp -so -s lapw1 (to avoid EFG-MATRIX IST DIE NULLMATRIX error)

Spinorbit is now ready to run.
[saurabh at saurabh ni]$ runsp_lapw -so
 LAPW0 END
           0  LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.

>   stop error
[saurabh at saurabh ni]$

The lapw0.error file is :

Error in LAPW0
 'LAPW0' - case.grr file not present, which is requred for mBJ

ni.grr has only:

************************

Plz help to remove the problem.

Thanking you,
Yours sincerely
Saurabh Samant