Bands with Abinit

The c2x logo is the π bond in ethene. Here we reproduce it using Abinit. (c2x version 2.30 or later is required for this example.)

ethene.in

acell 15.1178090037 15.1178090037 13.2280828782
rprim
      1.00000000000  0.00000000000  0.00000000000
      0.00000000000  1.00000000000  0.00000000000
      0.00000000000  0.00000000000  1.00000000000

ntypat 2
znucl  6 1

natom 6
typat  1  1  2  2  2  2
xred
  0.58732  0.5  0.5
  0.41268  0.5  0.5
  0.65886  0.61549  0.5
  0.34114  0.38451  0.5
  0.34114  0.61549  0.5
  0.65886  0.38451  0.5

kptopt 1
ngkpt 1 1 1
nshiftk 1
shiftk 0.25 0.25 0.25

ecut 550 eV
toldfe 6e-05 eV

chksymbreak 0
chkprim 0

ethene.files

ethene.in
ethene.out
none
ethene
tmp
C.psp8
H.psp8

And suitable pseudopotentials were obtained with

$ curl -O http://www.pseudo-dojo.org/pseudos/nc-sr-04_pbe_standard/C.psp8.gz
$ gunzip C.psp8.gz
$ curl -O http://www.pseudo-dojo.org/pseudos/nc-sr-04_pbe_standard/H.psp8.gz
$ gunzip H.psp8.gz

Then Abinit can be run as

  $ abinit < ethene.files > ethene.log

Then this example becomes the same as the corresponding Castep example, save that ethene.check should be replaced by ethene_WFK.