[Wien] Error due to JRJ of atom 53 is even

[Gavin Abo]

There is a problem with the format or input in your struct file.

Open the case.struct file in a text editor.

Check atom 53, the following warning can be caused by a problem with NPT 
(i.e., it appears to be reading a 0 or a blank space for NPT):

WARNING: JRJ of atom          53  is even:           0

The "NaN" in the following error can be caused by a problem with your R0 
value (i.e., it might be reading "R0=0.00000000" or might not have the 
correct number of digits 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017226.html):

ERROR !!!!!!!!!!!!!!!
RMT( 53)=    NaN AND RMT( 18)=2.14000

On 2/16/2013 10:13 PM, Shamik Chakrabarti wrote:
>
> Dear Wien2k users,
>
>     We trying to simulate the structure of a mixed alloy, after doing 
> x nn....we get the following error:
>
> specify nn-bondlength factor: (usually=2) [and optionally dlimit 
> (about 1.d-5)]
>  DSTMAX:   20.0000000000000
>  iix,iiy,iiz           2           2           3
>  NAMED ATOM: Fe1       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe2       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe3       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe4       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe5       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe6       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe7       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe8       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe9       Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe10      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe11      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe12      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Fe13      Z changed to IATNR+999 to determine equivalency
> .
> .
> NAMED ATOM: Al12      Z changed to IATNR+999 to determine equivalency
>  WARNING: JRJ of atom          53  is even:           0
>  CHANGE it to ODD number !!!!
>  NAMED ATOM: Al13      Z changed to IATNR+999 to determine equivalency
> .
> .
> NAMED ATOM: Al14      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Al15      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Al16      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Al17      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Al18      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Al19      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: V 10      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: Al20      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: V 11      Z changed to IATNR+999 to determine equivalency
>  NAMED ATOM: V 12      Z changed to IATNR+999 to determine equivalency
>
> The error is appearing due to atom 53 which is Al in this case. Also 
> w2web suggests that
>  ERROR !!!!!!!!!!!!!!!
>  RMT( 53)=    NaN AND RMT( 18)=2.14000
>  SUMS TO     NaN GT NNN-DIST= 4.67391
>
> Probably w2web not able to identify the atom no 53 while we have put 
> correct atomic number for Al (13).....
>
> Also sum of RMT of atom 53 & atom 18 is greater NNN-Dist....this was 
> achieved after reducing Rmt by 7%....
>
> Our query is; (1) what is the meaning of error "JRJ of atom 53 is even"..?
>                     (2) Is it possible to nullify the error due to 
> overlapping RMT (by decreasing it further?)...or may be the structure 
> is not properly constructed...!!
>
> Looking forward to your response.
>
> Thanks in advance.
>
> with regards,
>
> .
> -- 
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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