[Wien] d start error

[Peter Blaha]

Run    x dstart
and you should see a more informative error message.

Also check  case.outputs   for any errors
             case.struct    if the sysmmetry operations have been 
written to this file at the bottom.

Am 4/28/21 um 1:55 PM schrieb 413119008 at nitt.edu:
> 
> sir
> 
> 
>    i am using wien2k19.2 in my ubuntu system.when i run the 
> initialization using w2web i am getting the error below.I tried some 
> trouble shooting methods still not able to rectify the error
> 
> 
> 
>      dstart  -p > & .mist (22:32:09)  n stop error n
> next is dstart
>          110  k-points generated, ndiv=          10          10          10
>   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> length of reciprocal lattice vectors:   1.164   1.164   1.164  10.000  
> 10.000  10.000
>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> STOP KGEN ENDS
> next is kgen
> inputfiles prepared
>>   inputfiles prepared (22:32:09)
> atom 2 has a large sphere and is a heavy element, consider setting HDLOs 
> and/or larger LVNS
> atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
> STOP LSTART ENDS
>   ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
> select core state
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   SELECT ENERGY to separate core and valence states:
>                PBESOL [(19) GGA of Perdew etal. 2008]
>                WC     [(11)  GGA of Wu-Cohen 2006]
>                LDA    [( 5)]
>   recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
>   SELECT XCPOT:
> next is lstart
> 0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w
>>   symmetry    (22:32:08)  SPACE GROUP CONTAINS INVERSION
> next is symmetry
> Number and name of space group: 166 (R -3 m)
> NOTE: atom positions and space group operations
>   Names of point group: 3m1    3m1    C3v
>   Names of point group: -3m1  -3 2/m 1    D3d
>   Names of point group: -3m1  -3 2/m 1    D3d
>>   sgroup      (22:32:08) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> next is sgroup
> 0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
> SUMS TO 4.24000  LT.  NN-DIST= 4.26319
> RMT(  3)=1.91000 AND RMT(  2)=2.33000
>     ATOM  3  O          ATOM  2  Yb
> 
> SUMS TO 4.24000  LT.  NN-DIST= 4.26319
> RMT(  2)=2.33000 AND RMT(  3)=1.91000
>     ATOM  2  Yb         ATOM  3  O
> 
> SUMS TO 4.26000  LT.  NN-DIST= 4.72410
> RMT(  1)=2.35000 AND RMT(  3)=1.91000
>     ATOM  1  Na         ATOM  3  O
> 
> iix,iiy,iiz           5           5           5   31.636389999999999 
>        31.636389999999999        155.79286500000001
> DSTMAX:   34.586016030000003
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
> (about 1.d-5, 20)]
> STOP NN ENDS
> next is nn
> next is setrmt
> 
> 
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at