[Wien] cohesive energy

[strutza at bgumail.bgu.ac.il]

Hello Wien2k users,

 

Following the explanation in the FAQ, regarding cohesive energy. I get an error, here is the case.outputnn :

 

Fe                                                                          

F                            1

             RELA

 29.479739 29.479739 29.479739 90.000000 90.000000 90.000000

       1    0.00000000   0.00000000   0.00000000

                1

Fe         NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 26.0

                     1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000  Bravais Matrix:

        0.00000        0.50000        0.50000

        0.50000        0.00000        0.50000

        0.50000        0.50000        0.00000

 

 ATOM:  1  EQUIV.  1  Fe         AT   0.00000   0.00000   0.00000

 

   ERROR !!!!!!!!!!!!!!!

 RMT(  1)=2.20000 AND RMT(  0)=0.00000

 SUMS TO 2.20000 GT NNN-DIST= 0.00000

 

 

SHELL STRUCTURE for all ATOMS:

ATOM  | DISTANCE   #of NEIGHBORS   Z |

  1 |

 

 

LISTING of INDEX of all EQUIVALENT ATOMS:

 

 ATOM:   1 and ATOM:   1 are equivalent

 

 

 ATOM KIND:   1  OLD and NEW MULTIPLICITY:     1   1

 

I don't know what the problem is.

And I don't understand way SUM is not equal to RMT*2.

Please advice.

 

Regards,

Angelica.