« previous next »
Pages: [1]   Go Down

Author Topic: change in Iteration Control Settings not become effective in convergence problem  (Read 2559 times)

0 Members and 1 Guest are viewing this topic.

Offline Sabyasachi Sen

  • Heavy QuantumATK user
  • ***
  • Posts: 52
  • Country: in
  • Reputation: 0
    • View Profile
change in Iteration Control Settings not become effective in convergence problem
« on: January 10, 2013, 07:18 »
Dear ATK Forum

In a calculation with

Warning: The calculation did not converge to the requested tolerance

I have tried to use Iteration Control Settings as mentioned below but the same is not affecting the output.
Number of iterations has been increased to 200 but still the scf stops after the 100th cycle. Tolerance value has been lowered to 0.001 but the same is not affecting the run it is showing similar warning message. 
Kindly help me in sorting out this issue.

Sabysachi Sen

Logged

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: change in Iteration Control Settings not become effective in convergence problem
« Reply #1 on: January 10, 2013, 12:36 »
Please post your input file and the log file.
Logged
Pages: [1]   Go Up
« previous next »