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

[Shamik Chakrabarti]

Dear Gavin Abo,

                   Thank you very much for your reply Sir. Following your
advice we have been able to solve the problem. Thanks once again.
with regards,

On Sun, Feb 17, 2013 at 6:05 PM, Shamik Chakrabarti
<shamikiitkgp at gmail.com>wrote:

>
> venki,
>
>       come to my lab tomorrow...we will discuss...
> ---------- Forwarded message ----------
> From: Gavin Abo <gsabo at crimson.ua.edu>
> Date: Sun, Feb 17, 2013 at 3:11 PM
> Subject: Re: [Wien] Error due to JRJ of atom 53 is even
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
>
>  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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>
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>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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