WARNING info of the output file using PAW + LDA

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yzk
Posts: 2
Joined: Fri Dec 16, 2016 6:51 am

WARNING info of the output file using PAW + LDA

Post by yzk » Wed Dec 21, 2016 8:51 am

Dear abinit friends,

I am facing the warning when using PAW2-LDA, XML PP downloaded from the abinit website.

WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 50.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

Do you have any suggestion to remove this annoying warning? :( I found many users had encountered such a problem.

Thanks a lot!

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: WARNING info of the output file using PAW + LDA

Post by ebousquet » Fri Dec 23, 2016 4:58 pm

Dear yzk,
On which atoms did you get that?
In any case, if your calculation converge without too much troubles then you can continue with it.
All the best,
Eric

yzk
Posts: 2
Joined: Fri Dec 16, 2016 6:51 am

Re: WARNING info of the output file using PAW + LDA

Post by yzk » Mon Dec 26, 2016 8:09 am

Dear Eric,

Thanks very much. Now I turn to NCpp.

yzk

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