The wave function of the Bulk GaAs crystal

Running Abinit Ground state
1

Dear all

I just performed a usual SCF calculation in GaAs and performed some analysis of the wave function at Gama point. However, I get a weird result for the 9th band, which should be a 5s orbital for Ga atom.
9
My input parameters are:

ixc 11

mem_test 0

#Scf parameter
iscf 7
nband 20
nstep 200
kptopt 1
nbdbuf 5

#data common to all
nshiftk 1
shiftk 0.0 0.0 0.0
ngkpt 22 22 22
qpt 0.0 0.0 0.0
acell 3*5.66 angstrom
diemac 6.0
ecut 39
natom 2
ntypat 2
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
xred
0.000000000 0.000000000 0.000000000
0.250000000 0.250000000 0.250000000
typat 1 2
tolwfr 1d-15
znucl 31 33

Do you have any suggestions? I am wondering whether the problem comes from the visualization. Could you recommend some tools to visualize the wave function?

2

Hi @Yunfan! To plot the wavefunction, personnally I use the cut3d utility to generate a .xsf file from the _WFK file. This .xsf file can then be passed to the vesta (free) program. When running cut3d you will be prompted to choose a kpt number and a band index to generate the file. Remember that indices start at 1 in fortran! Also, in vesta you can choose the isosurface level to plot.

Hope this helps!

Félix

3

Thank you for your kind reply. It is really helpful. The wave function is the same as before. However, I think it is reasonable because I get a similar result in the VASP calculation. Thank you again for your method.