« previous next »
Pages: [1]   Go Down

Author Topic: How to set to make the iSCF converge?  (Read 3073 times)

0 Members and 1 Guest are viewing this topic.

Offline artingchen

  • Heavy QuantumATK user
  • ***
  • Posts: 47
  • Reputation: 0
    • View Profile
How to set to make the iSCF converge?
« on: May 30, 2010, 14:43 »
hello, everyone
The set I made for scf calculation are listed as follow:
the energyshift 50 meV, ElectronicTemperature 300 K, DM.MixingWeight 0.25, DM.NumberPulay 6, mesh Cutoff 240 Ry,MaxSCFIterations 500
but,  it can not converge for scf calculation.

Are there any other parameters to be set for convergence of DM scf calculation? please help me ! thank you ! the elements used in that calculation are C, B, P.

Logged

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: How to set to make the iSCF converge?
« Reply #1 on: May 30, 2010, 18:03 »
What version of the program are you running?
Logged

Offline artingchen

  • Heavy QuantumATK user
  • ***
  • Posts: 47
  • Reputation: 0
    • View Profile
Re: How to set to make the iSCF converge?
« Reply #2 on: May 31, 2010, 03:15 »
Quote from: Nordland on May 30, 2010, 18:03
What version of the program are you running?
The version is vnl-2008-10.0.
Logged

Offline zh

  • QuantumATK Support
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: How to set to make the iSCF converge?
« Reply #3 on: May 31, 2010, 06:59 »
Why you tune the energy shift?  First try the default value for the energy shift.
Logged

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: How to set to make the iSCF converge?
« Reply #4 on: May 31, 2010, 13:40 »
The input format resembles a older version of ATK.
Logged
Pages: [1]   Go Up
« previous next »