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

2012-12-19 Thread 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,

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

2012-12-18 Thread 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.

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

2012-12-18 Thread 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