[Wien] Error while adding SO after mbj

[saurabh samant]

Dear Gavin Abo

It worked as you suggested. Thanks for your information.

With regards
Saurabh Samant

On 10/6/13, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 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
>
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