The wave function of the Bulk GaAs crystal

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.
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
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
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?

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!


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.