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

[Shamik Chakrabarti]

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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