[Wien] (no subject)

[kalsoom Khan]

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
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