The ABINIT Users Mailing List ( CLOSED )

["hyello25 Qgrui" <hyello25@gmail.com>]

Dear abinit users,

In the document file of abinit of the parameter 'tolwfr':
"Note that the preparatory GS calculations
before a RF calculations must be highly converged.
Typical values for these preparatory runs are tolwfr
between 1.0d-16 and 1.0d-22."

While in my calculation of a complex system "Ba2ZnNb2O9", I could not to reach such stringent precision.
After about 100 steps to run a GS calculation,  the output file gives:

-----------------------------------------------------------------------------------------------------------------------
 scprqt:  WARNING -
  nstep=  100 was not enough SCF cycles to converge;
  maximum residual=  2.826E-07 exceeds tolwfr=  1.000E-18

------------------------------------------------------------------------------------------------------------------------

So can anyone give me some suggestions how to treat this situation. Need I to do a more accurate structure optimize?

Thanks in advance.
Bests.


G.R. Qian
Physics Dept. 
NJU  CN