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[abinit-forum] Non-linear RF does not support a single kpoint calculation?


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  • From: <6671011@163.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Non-linear RF does not support a single kpoint calculation?
  • Date: Mon, 30 Mar 2009 16:37:10 +0200 (CEST)

Dear friends,

While calculating the Raman spectra of molecule H2O with only Gamma
kpoint,
I found the non-linear DATASET failed with the following output.

----------------------------------------------------------------------------------------
nonlinear : nkpt, nkpt3 = 1 1
getkgrid : length of smallest supercell vector (bohr)= 7.445834E+00
Simple Lattice Grid
nonlinear : nkpt, nkpt3 = 1 1
getkgrid : length of smallest supercell vector (bohr)= 7.445834E+00
Simple Lattice Grid

getshell: BUG -
Cannot find enough neighbor shells
Action : contact ABINIT group.
----------------------------------------------------------------------------------------

To overcome this problem, I need to use more kpoints, such as ngkpt 2 2 2.
So, does it mean that the non-linear RF does not support a single kpoint
calculation?

P.S. I tested it in both Abinit 5.6.4 and 5.7.3. (You can repeat this problem
by changing the kpoint parameters in the build-in test file tnol_2.in)

Sincerely,
Guangfu Luo



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