[Wien] Error in TiC suercell nn calculation

[pieper]

Hello, Vishal Jain,

Gavin is right, the Warnings should disappear if you accept to use the 
new case_nn.struct generated by nn. Do sgroup after accepting to replace 
case.struct by case_nn.struct. This will find the new space group and 
symmetries (you broke some symmetries by removing the atom). cycle 
through nn, sgroup, structedit until you and the programs are satisfied, 
then proceed to symmetry.

A warning/caveat from myself:

Apparently this does NOT always work (for TiC I think it does)!

I recently stumbled over a case where I generated a (trivial 1x1x1) 
supercell via structgen, made changed one atom, cycled through nn and 
sgroup until both were happy, but symmetry crashed with the resulting 
.struct. Probably some rounding error, I had to place the atoms by hand 
in a fresh case.struct with space group and positions found by sgroup.

Regards,

Martin


Am 03.05.2013 07:09, schrieb vishal jain:
> Dear All
> 
> I start with TiC structure file and generate TiC super structure using 
> STRUCGEN.
> 
> After removing one atom is shows following error in nn calculation
> 
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
> 
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
> dstmax (about
> 1.d-5, 20)]
> DSTMAX: 20.0000000000000
> iix,iiy,iiz 3 3 4 49.0724280000000
> 49.0724280000000 65.4299040000000
> 
> ATOM 1 Ti ATOM 10 C
> RMT( 1)=2.17000 AND RMT( 10)=1.77000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 2 Ti ATOM 9 C
> RMT( 2)=2.17000 AND RMT( 9)=1.77000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 3 Ti ATOM 8 C
> RMT( 3)=2.17000 AND RMT( 8)=1.77000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 4 Ti ATOM 9 C
> RMT( 4)=2.17000 AND RMT( 9)=1.77000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 5 Ti ATOM 8 C
> RMT( 5)=2.17000 AND RMT( 8)=1.77000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 6 Ti ATOM 8 C
> RMT( 6)=2.17000 AND RMT( 8)=1.77000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 7 Ti ATOM 8 C
> RMT( 7)=2.17000 AND RMT( 8)=1.77000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 8 C ATOM 2 Ti
> RMT( 8)=1.77000 AND RMT( 2)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 9 C ATOM 6 Ti
> RMT( 9)=1.77000 AND RMT( 6)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 10 C ATOM 7 Ti
> RMT( 10)=1.77000 AND RMT( 7)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 11 C ATOM 6 Ti
> RMT( 11)=1.77000 AND RMT( 6)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 12 C ATOM 7 Ti
> RMT( 12)=1.77000 AND RMT( 7)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 13 C ATOM 6 Ti
> RMT( 13)=1.77000 AND RMT( 6)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 14 C ATOM 5 Ti
> RMT( 14)=1.77000 AND RMT( 5)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> 
> ATOM 15 C ATOM 4 Ti
> RMT( 15)=1.77000 AND RMT( 4)=2.17000
> SUMS TO 3.94000 LT. NN-DIST= 4.08937
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> 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: 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: 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: 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: 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: 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: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
> 
> NN created a new super.struct_nn file
> NN created a new CASE.STRUCT_NN FILE
> 0.0u 0.0s 0:00.01 100.0% 0+0k 0+120io 0pf+0w
> 
> Vishal Jain
> 
> MLSU Udaipur
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html