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[abinit-forum] band structure


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  • From: <asadidomakani@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] band structure
  • Date: Fri, 5 Mar 2010 18:18:13 +0100 (CET)

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.


thank you,
Asadi



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