[Wien] :WARN P(J,JATOM) almost zero

[Elias Assmann]

On 12/18/2012 07:06 PM, Peter Blaha wrote:
 Most likely not a problem. All it has done was to shift the E-parameter
 for some Sr atoms and l-values
 a bit, such that the radial wf. is non-zero at RMT.

Good to know, thanks.  I had never encountered the warning before.


 Am 18.12.2012 13:40, schrieb Elias Assmann:
 Hi,

 I got a lot of warnings

 :WARN  : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to
 0.3230

 in a calculation.  Can somebody tell me what it means?  (And perhaps
 even if I need to worry about it?)

 The warning is given for some, but not all, of the Sr atoms in my
 structure.

  Elias Assmann

 PS: I will of course give details about the calculation on demand, but
 right now I do not know what is relevant.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] :WARN P(J,JATOM) almost zero

[Elias Assmann]

Hi,

I got a lot of warnings

:WARN  : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 
  0.3230

in a calculation.  Can somebody tell me what it means?  (And perhaps
even if I need to worry about it?)

The warning is given for some, but not all, of the Sr atoms in my
structure.

Elias Assmann

PS: I will of course give details about the calculation on demand, but
right now I do not know what is relevant.

[Wien] :WARN P(J,JATOM) almost zero

[Peter Blaha]

Most likely not a problem. All it has done was to shift the E-parameter for 
some Sr atoms and l-values
a bit, such that the radial wf. is non-zero at RMT.

Am 18.12.2012 13:40, schrieb Elias Assmann:
 Hi,

 I got a lot of warnings

 :WARN  : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to  0.3230

 in a calculation.  Can somebody tell me what it means?  (And perhaps
 even if I need to worry about it?)

 The warning is given for some, but not all, of the Sr atoms in my
 structure.

  Elias Assmann

 PS: I will of course give details about the calculation on demand, but
 right now I do not know what is relevant.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-