QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: artingchen on May 30, 2010, 14:43

Title: How to set to make the iSCF converge?
Post by: artingchen 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.

Title: Re: How to set to make the iSCF converge?
Post by: Nordland on May 30, 2010, 18:03

What version of the program are you running?

Title: Re: How to set to make the iSCF converge?
Post by: artingchen 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.

Title: Re: How to set to make the iSCF converge?
Post by: zh on May 31, 2010, 06:59

Why you tune the energy shift?  First try the default value for the energy shift.

Title: Re: How to set to make the iSCF converge?
Post by: Nordland on May 31, 2010, 13:40

The input format resembles a older version of ATK.