Respected Senior Members, I am trying to initialize Wien97 struct file generated by XCrySDen program. I am trying to execute relaxed structures from SIESTA through wien2k code.
In general what is the proper alteration in Wien97 structure file to execute it without error ? Also Kindly guide how to avoid the fallowing warnings ''xnn'' step of the Initialization pecify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] DSTMAX: 23.0526088200000 iix,iiy,iiz 3 3 2 ATOM 1 C ATOM 6 C RMT( 1)=1.28500 AND RMT( 6)=1.28500 SUMS TO 2.57000 LT. NN-DIST= 2.67007 ATOM 2 C ATOM 1 C RMT( 2)=1.32720 AND RMT( 1)=1.28500 SUMS TO 2.61220 LT. NN-DIST= 2.75434 ATOM 3 C ATOM 4 C RMT( 3)=1.27920 AND RMT( 4)=1.27920 SUMS TO 2.55840 LT. NN-DIST= 2.65833 ATOM 4 C ATOM 3 C RMT( 4)=1.27920 AND RMT( 3)=1.27920 SUMS TO 2.55840 LT. NN-DIST= 2.65833 ATOM 5 C ATOM 12 C RMT( 5)=1.32280 AND RMT( 12)=1.32200 SUMS TO 2.64480 LT. NN-DIST= 2.74554 ATOM 6 C ATOM 1 C RMT( 6)=1.28500 AND RMT( 1)=1.28500 SUMS TO 2.57000 LT. NN-DIST= 2.67008 ATOM 7 C ATOM 4 C RMT( 7)=1.28150 AND RMT( 4)=1.27920 SUMS TO 2.56070 LT. NN-DIST= 2.66301 ATOM 8 Si ATOM 7 C RMT( 8)=1.52980 AND RMT( 7)=1.28150 SUMS TO 2.81130 LT. NN-DIST= 3.15951 ATOM 9 C ATOM 10 C RMT( 9)=1.27720 AND RMT( 10)=1.27720 SUMS TO 2.55440 LT. NN-DIST= 2.65443 ATOM 10 C ATOM 9 C RMT( 10)=1.27720 AND RMT( 9)=1.27720 SUMS TO 2.55440 LT. NN-DIST= 2.65443 ATOM 11 C ATOM 12 C RMT( 11)=1.32200 AND RMT( 12)=1.32200 SUMS TO 2.64400 LT. NN-DIST= 2.74393 ATOM 12 C ATOM 11 C RMT( 12)=1.32200 AND RMT( 11)=1.32200 SUMS TO 2.64400 LT. NN-DIST= 2.74393 WARNING: Mult 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: 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: 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 NN created a new 2.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.0u 0.0s 0:00.03 66.6% 0+0k 0+376io 0pf+0w Thank You
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