QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on November 17, 2014, 09:22

Title: MGGA error
Post by: ams_nanolab on November 17, 2014, 09:22

I am trying to run MGGA but getting this error

WARNING                                                                      #
#                                                                              #
# The computed TB09 meta-GGA exchange-correlation potential                    #
# diverged in   0.00 % of the simulation volume, and was                       #
# truncated to be in the range [-10.0000,  10.0000] Hartree                    #
#                                                               

and the simulation is not converging. What to do?

Title: Re: MGGA error
Post by: Anders Blom on November 18, 2014, 22:39

Nanowire or 2D structure? See http://quantumwise.com/documents/tutorials/latest/InAs-2D/index.html/ for how to use MGGA in those cases.