WARNING info of the output file using PAW + GGA
Posted: Mon May 07, 2012 10:18 am
Hi all,
I simulated the copper-nickel alloy using PAW plus GGA under ABINIT 6.10.3.
However, the calculated result always were twice the expected values and appeared the following WARNING information.
print_ij: WARNING -
The matrix seems to have high value(s) !
( 2 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
When calculating the copper or nickel using the same PAW and input file, the result of the computation didn't appear above information.
Why?
Cheers,
Pan
I simulated the copper-nickel alloy using PAW plus GGA under ABINIT 6.10.3.
However, the calculated result always were twice the expected values and appeared the following WARNING information.
print_ij: WARNING -
The matrix seems to have high value(s) !
( 2 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
When calculating the copper or nickel using the same PAW and input file, the result of the computation didn't appear above information.
Why?
Cheers,
Pan