[Wien] Wien97 struct file execution
Naseem Hassan
raheskoon at gmail.com
Sun Dec 15 11:47:33 CET 2013
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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