[Wien] ROTDEF error

[saurabh samant]

On 4/26/13, saurabh samant <saurabhsamant9 at gmail.com> wrote:
> Dear Prof. Blaha & wien 2k users,
> I did as per the suggestions of Prof. Cottenier but I still got ROTDEF
> error after initializing and running SCF in terminal. Any file you
> want to look into I will send.
> LAPW0 END
>
>  LAPW1 END
>
>  LAPW2 END
>  CORE  END
> ROTDEF - Error
>
>>   stop error
> Thanking you
> Saurabh Samanta
>
>
> On 4/26/13, Stefaan Cottenier <Stefaan.Cottenier at ugent.be> wrote:
>>
>>> While doing calculations for spinel ZnAl2O4 (ref. solid state sciences
>>> 13 (2011) 1638-1648),
>>> whose struct file I am sending below I got an ROTDEF error in mixer.
>>> error. Plz help.
>>
>> Put exactly the case.struct which you have sent into an otherwise empty
>> directory. Then do (on the command line):
>>
>> init_lapw -b -rkmax 6 -numk 100
>> run_lapw -i 1
>>
>> Does that give the error or not? (in my test, it runs fine) If it does
>> not give the error, then increase rkmax and k-mesh to your previous
>> values and probably everything will be fine (present values are only for
>> a quick check). If it still gives the error, we have to search further.
>>
>> Stefaan
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>

Dear Peter Blaha & wien 2k users,
I am sending the whole commands I played on the terminal
[saurabh at localhost ~/new]$ init_lapw -b -rkmax 6 -numk 100
next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about  1.d-5, 20)]
 DSTMAX:   20.0000000000000
 iix,iiy,iiz           3           3           4   45.8699070000000
   45.8699070000000        61.1598760000000

    ATOM  1  Zn         ATOM  3  O
 RMT(  1)=2.40000 AND RMT(  3)=1.20000
 SUMS TO 3.60000  LT.  NN-DIST= 3.71821

    ATOM  2  Al         ATOM  3  O
 RMT(  2)=2.20000 AND RMT(  3)=1.20000
 SUMS TO 3.40000  LT.  NN-DIST= 3.60245

    ATOM  3  O          ATOM  2  Al
 RMT(  3)=1.20000 AND RMT(  2)=2.20000
 SUMS TO 3.40000  LT.  NN-DIST= 3.60245
NN ENDS
0.051u 0.005s 0:00.29 17.2%     0+0k 0+0io 0pf+0w
>   sgroup      (16:20:44) 0.004u 0.000s 0:00.00 0.0%   0+0k 0+0io 0pf+0w
  Names of point group: -43m  -43m    Td
  Names of point group: -3m1  -3 2/m 1    D3d
  Names of point group: 3m1    3m1    C3v
Number and name of space group: 227 (F d -3 m) [origin choice 2]
>   symmetry    (16:20:44) 0.006u 0.007s 0:00.00 0.0%   0+0k 0+0io 0pf+0w
 3 Atoms found: Zn Al O
generate atomic configuration for atom 1 : Zn
generate atomic configuration for atom 2 : Al
generate atomic configuration for atom 3 : O
  SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state
LSTART ENDS
>   inputfiles prepared (16:20:50)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.712   0.712   0.712   4.642
  4.642  4.642
           8  k-points generated, ndiv=           4           4           4
KGEN ENDS
>   dstart      (16:20:51)
DSTART ENDS
6.179u 0.063s 0:25.45 24.4%     0+0k 0+0io 13pf+0w

-----> new new.in0 generated
init_lapw finished ok

[saurabh at localhost ~/new]$
[saurabh at localhost ~/new]$ run_lapw -i 1
 LAPW0 END

 LAPW1 END

 LAPW2 END
 CORE  END
ROTDEF - Error

>   stop error
[saurabh at localhost ~/new]$
Thanking you,
Saurabh Samanta