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[abinit-forum] Trouble with convergence in Self-consistent calculation when computing bandstructure.


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  • From: <idoldog@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Trouble with convergence in Self-consistent calculation when computing bandstructure.
  • Date: Tue, 15 Jul 2008 19:27:21 +0200

I'm computing the bandstructure of a doping system with 40-atom super cell. I
have finished the geometry optimization step and got the result which i used
to
do this calculation.

I use 25 hartree as the ecut, grid of k point is 10X10X10. The condition of
convergence is 1e-5(At first time, i use 1e-20).

I check the output file which gives me the last vrs2 is about 1e-3.

I really want to know the solutions in this situation. Need your help and look
forward to reply.



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