[Wien] help required

[arqum hashmi]

Dear Stefaan Cottenier
thank you very much for your suggestion. but i already tried it with this command.but it gives output like this

:DIS  :  CHARGE DISTANCE       ( 0.0010223 for atom   43 spin 2)      0.0003233
:DIS  :  CHARGE DISTANCE       ( 0.0024915 for atom   33 spin 2)      0.0003781
:DIS  :  CHARGE DISTANCE       ( 0.0015048 for atom   33 spin 2)      0.0002706
:DIS  :  CHARGE DISTANCE       ( 0.0020530 for atom   33 spin 2)      0.0003542
:DIS  :  CHARGE DISTANCE       ( 0.0008963 for atom   39 spin 2)      0.0003616
:DIS  :  CHARGE DISTANCE       ( 0.0017597 for atom   33 spin 2)      0.0002833
:DIS  :  CHARGE DISTANCE       ( 0.0022395 for atom   37 spin 2)      0.0004410
:DIS  :  CHARGE DISTANCE       ( 0.0005459 for atom   36 spin 2)      0.0002463
:DIS  :  CHARGE DISTANCE       ( 0.0014943 for atom   33 spin 2)      0.0003346
:DIS  :  CHARGE DISTANCE       ( 0.0006123 for atom   41 spin 2)      0.0001857
:DIS  :  CHARGE DISTANCE       ( 0.0011476 for atom   43 spin 2)      0.0002286
:DIS  :  CHARGE DISTANCE       ( 0.0009012 for atom   43 spin 2)      0.0002113

i can't understand it. it looks like also for individual atoms.


Best Regards
Arqum Hashmi


________________________________
 From: Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, March 20, 2012 12:16 AM
Subject: Re: [Wien] help required
 

> in wien2k during scf cycle, how can we see the total charge
> convergence???????? i mean total charge not atom by atom..................

The term 'total charge convergence' usually refers to the :DIS in case.scf.

Stefaan

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