<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Dear All</div><div>I am rung the scf for one of the compound, but it give me this error</div><div style="color: rgb(0, 0, 0); font-size: 16.363636016845703px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">init_lapw</div><div>next is setrmt</div><div>Automatic determination of RMTs. Please specify the desired RMT reduction</div><div>compared to almost touching spheres.</div><div>Typically, for a single calculation just hit enter, for force minimization</div><div>use 1-5; for volume effects you may need even larger reductions.</div><div><br></div><div>Enter reduction in %</div><div>5</div><div>Use old or new scheme (o/N)</div><div><br></div><div> specify nn-bondlength factor: (usually=2)
[and optionally dlimit, dstmax (about</div><div> 1.d-5, 20)]</div><div> DSTMAX: 20.4421218600000</div><div> iix,iiy,iiz 3 3 2 33.9141600000000</div><div> 33.9141600000000 36.8326520000000</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 1)=2.00000 AND RMT( 1)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 0.00113</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 2)=2.00000 AND RMT( 2)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 0.00113</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 3)=2.00000 AND RMT( 6)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.20152</div><div><br></div><div> ERROR
!!!!!!!!!!!!!!!</div><div> RMT( 3)=2.00000 AND RMT( 7)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.52304</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 4)=2.00000 AND RMT( 6)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.23827</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 4)=2.00000 AND RMT( 5)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.24825</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 4)=2.00000 AND RMT( 7)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.66786</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 5)=2.00000 AND RMT( 4)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.24825</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 6)=2.00000 AND RMT(
3)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.20152</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 6)=2.00000 AND RMT( 4)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.23827</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 7)=2.00000 AND RMT( 3)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.52304</div><div><br></div><div> ERROR !!!!!!!!!!!!!!!</div><div> RMT( 7)=2.00000 AND RMT( 4)=2.00000</div><div> SUMS TO 4.00000 GT NNN-DIST= 3.66786</div><div> WARNING: Mult not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING:
ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: Mult not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: Mult not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: Mult not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal.
PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: Mult not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK
outputnn-file</div><div> WARNING: Mult not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: Mult not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div> WARNING: ityp not equal. PLEASE CHECK outputnn-file</div><div><br></div><div> NN created a new EuN7Si4Yb.struct_nn file</div><div>NN created a new CASE.STRUCT_NN FILE</div><div>0.076u 0.012s 0:00.13 61.5% 0+0k 2008+752io 9pf+0w</div><div>atom Z RMT-max RMT</div><div> 1 70.0
0.00 0.00</div><div> 2 63.0 0.00 0.00</div><div> 3 14.0 1.40 1.40</div><div> 4 14.0 1.41 1.40</div><div> 5 7.0 1.65 1.62</div><div> 6 7.0 1.62 1.62</div><div> 7 7.0 1.79 1.62</div><div>Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16.363636016845703px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">With regards</div><div style="color: rgb(0, 0, 0); font-size: 16.363636016845703px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">kkhan</div><div><br></div></div></body></html>