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Author Topic: How to set to make the iSCF converge?  (Read 5335 times)

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Offline artingchen

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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.

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Offline Nordland

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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?
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Offline artingchen

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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.
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Offline zh

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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.
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Offline Nordland

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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.
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