The ABINIT Users Mailing List ( CLOSED )

[Yan-jun Guo <guoyanjun@yahoo.com>]

Dear all:
I made a 2*2*2 ZnS supercell and replace a Zn atom
with a Fe atom. Then ,I got this warning: 
  
 chkneu : initialized the occupation numbers for
occopt=    1
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
 2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
 2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
 2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
 2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
 2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
 2.00  0.00  0.00

 chkneu: nelect_occ=  0.14000000E+03, zval= 
0.14000000E+03,
         and input value of charge= 
0.00000000000000E+00,
   nelec_occ is computed from occ and wtk
   zval is nominal charge of all nuclei, computed from
zion (read in psp),
   charge is an input variable (usually 0).

 WARNING - These should obey zval-nelect_occ=charge to
better than 0.10E-10
   Action : check input file for occ,wtk, and charge.
   Note that wtk is NOT automatically normalized when
occopt=2,
   but IS automatically normalized otherwise.

In my system, nelect_occ = zval. Why I still got the
warning?
What should I do now?  

Thanks.

Best regards



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