[Wien] Error while adding SO after mbj

[Gavin Abo]

It looks like others did SO, then mBJ to get around this error:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016302.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016365.html

On 10/6/2013 7:47 AM, saurabh samant wrote:
> 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