[Wien] (no subject)

[Laurence Marks]

99% probability is that you used positions with too low an accuracy or
made some similar mistake as you have atoms which are  0.00113 au
apart.

On Fri, Mar 14, 2014 at 11:34 AM, kalsoom Khan <kkkhan.queen at yahoo.com> wrote:
> Dear All
> I am rung the scf for one of the compound, but it give me this error
> init_lapw
> next is setrmt
> Automatic determination of RMTs. Please specify the desired RMT reduction
> compared to almost touching spheres.
> Typically, for a single calculation just hit enter, for force minimization
> use 1-5; for volume effects you may need even larger reductions.
>
> Enter reduction in %
> 5
> Use old or new scheme (o/N)
>
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
>   1.d-5, 20)]
>  DSTMAX:   20.4421218600000
>  iix,iiy,iiz           3           3           2   33.9141600000000
>    33.9141600000000        36.8326520000000
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  1)=2.00000 AND RMT(  1)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 0.00113
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  2)=2.00000 AND RMT(  2)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 0.00113
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  3)=2.00000 AND RMT(  6)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.20152
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  3)=2.00000 AND RMT(  7)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.52304
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  4)=2.00000 AND RMT(  6)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.23827
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  4)=2.00000 AND RMT(  5)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.24825
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  4)=2.00000 AND RMT(  7)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.66786
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  5)=2.00000 AND RMT(  4)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.24825
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  6)=2.00000 AND RMT(  3)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.20152
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  6)=2.00000 AND RMT(  4)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.23827
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  7)=2.00000 AND RMT(  3)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.52304
>
>    ERROR !!!!!!!!!!!!!!!
>  RMT(  7)=2.00000 AND RMT(  4)=2.00000
>  SUMS TO 4.00000 GT NNN-DIST= 3.66786
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
>   NN created a new EuN7Si4Yb.struct_nn file
> NN created a new CASE.STRUCT_NN FILE
> 0.076u 0.012s 0:00.13 61.5%     0+0k 2008+752io 9pf+0w
> atom  Z   RMT-max   RMT
>  1  70.0  0.00   0.00
>  2  63.0  0.00   0.00
>  3  14.0  1.40   1.40
>  4  14.0  1.41   1.40
>  5   7.0  1.65   1.62
>  6   7.0  1.62   1.62
>  7   7.0  1.79   1.62
> Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
>
> With regards
> kkhan
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi