Author Topic: MGGA error  (Read 2519 times)

0 Members and 1 Guest are viewing this topic.

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
MGGA error
« 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?

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: MGGA error
« Reply #1 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.