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Re: [abinit-forum] band structure


Chronological Thread 
  • From: "Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] band structure
  • Date: Fri, 5 Mar 2010 18:39:38 +0100
  • Importance: Normal

> Dear Abiniters,
> I want to compute the band structure in LDA approximation .
> I have a warning in log files :
> (vtowfk: WARNING -
> Wavefunctions not converged for nnsclo,ikpt= 30 5 max resid=
> 2.45108E-06
> eigenvalues (hartree) for 80 bands
> after 31 non-SCF iterations with 4 CG line minimizations).
> Some of variables in input file : (ngkpt1=6 6 6 , toldfe1=1.0d--6 ,
> tolwfr2=1.0d--12 , ecut=16 , nstep=30 , nband=80 ).
> Please help me.
>
>

Increase nstep

> thank you,
> Asadi
>





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