Skip to Content.
Sympa Menu

forum - shiftk for 1D crystal?

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

shiftk for 1D crystal?


Chronological Thread 
  • From: yshtogun@cas.usf.edu
  • To: forum@abinit.org
  • Subject: shiftk for 1D crystal?
  • Date: Mon, 27 Mar 2006 03:04:55 +0200

Dear abinit users!
I have question about shiftk. Tutorial and manual said that” When the
primitive vectors of the lattice do NOT form a FCC or a BCC lattice, the
usual (shifted) Monkhorst-Pack grids are formed by using nshiftk=1 and shiftk
0.5 0.5 0.5”. I tray calculate energy for my 1D crystal, I used ngkpt 1 1 4
but I am confuse about the value of shiftk.
Is the value of shiftk the same for 1D crystal like for 3D? I mean can I
use default value for 1D calculation.

Thank you
Yaroslav!



Archive powered by MHonArc 2.6.16.

Top of Page