prof. Gavin Abo
yes uhave WARNING when i run x nn:
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
DSTMAX: 20.0000000000000
iix,iiy,iiz 2 3 5
ATOM 1 Ti ATOM 3 O
RMT( 1)=1.42000 AND RMT( 3)=1.15000
SUMS TO 2.57000 LT. NN-DIST= 3.69111
ATOM 2 Ti ATOM 5 Li
RMT( 2)=1.42000 AND RMT( 5)=1.15000
SUMS TO 2.57000 LT. NN-DIST= 2.79869
ATOM 3 O ATOM 1 Ti
RMT( 3)=1.15000 AND RMT( 1)=1.42000
SUMS TO 2.57000 LT. NN-DIST= 3.69111
ATOM 4 O ATOM 2 Ti
RMT( 4)=1.15000 AND RMT( 2)=1.42000
SUMS TO 2.57000 LT. NN-DIST= 3.69111
ATOM 5 Li ATOM 4 O
RMT( 5)=1.15000 AND RMT( 4)=1.15000
SUMS TO 2.30000 LT. NN-DIST= 2.40659
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: 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: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
NN created a new rj.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:00.05 40.0% 0+0k 24+304io 0pf+0w
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