Sorry for bothering you again. I encountered the similar problem that I tried to express a rhombohedral structure by hexagonal structure since I aimed to see the band structures of Gamma-K and Gamma-M. However, Abinit gave me the same error: ‘NoneType’ object is not subscriptable. I tried to modify my kpath.py file by following your solution to my previous problem, but it didn’t work:
elif lattice_type == “rhombohedral”:
alpha = self._prim.lattice.parameters[3]
if alpha < 90 and alpha != 60: # if alpha <90:
self._kpath = self.rhl1(alpha * pi / 180)
elif alpha >= 90: # else:
self._kpath = self.rhl2(alpha * pi / 180)
Handle hexagonal lattice detected as rhombohedral
elif np.allclose(self._prim_lattice.parameters[3:5], 60):
self._kpath = self.hex()
Do you have other suggestions about this issue? I am grateful for your help.
Here is my file for the rhombohedral structure of Sb. Some variables were set to lower values to quickly check whether the issue was resolved.
ndtset 2
#Dataset 1 : GS calculation
kptopt1 4 # initially 1
ngkpt1 2 2 1 #6 6 1
nshiftk1 1
shiftk1 0.0 0.0 0.5 # This choice preserves the hexagonal symmetry of the grid,
occopt1 4 # Marzari smearing
tsmear1 0.05
prtden1 1
tolvrs1 1.0d-10
pawspnorb 1 #SOC
nspinor 2 #SOC
#Dataset 2: Band structure calculation from Dataset 1.
iscf2 -2
getden2 1
kptopt2 -2
tolwfr2 1.0d-8
ndivsm2 4
kptbounds2 # Extrema of the k-path.
0.5 0.0 0.0 #M
0.0 0.0 0.0 #Gamma
1/3 1/3 0.0 #K
#Definition of the planewave basis set
ecut 5.0 #20.0
#pawecutdg 35.0
##Definition of the SCF procedure
nband 30
nstep 50
#Sb lattice structure
ntypat 1
znucl 51
natom 4
typat 10*1
cell 4.3 4.3 27.48 Angstrom
rprim
0.866025403784439 0.5 0.0
-0.866025403784439 0.5 0.0
0.0 0.0 1.0
#Atomic positions
#xred
#0.0 0.0 0.0
#2/3 1/3 1.5/3.74
#1/3 2/3 1.0
#0.0 0.0 1.0+1.5/3.74
xcart #0.529177 (angstrom–>Bohr)
#0.0 0.0 0.0
#1.2412 2.15 1.5
#2.15 1.2412 3.74
#0.0 0.0 5.24 #angstrom
0.0 0.0 0.0
2.34553 4.06291 2.83459
4.06291 2.34553 7.06757
1.88972 1.88972 9.90216 #Bohr
chksymtnons 0
#Pseudo potentials
pp_dirpath “$ABI_PSPDIR”
pseudos “PseudosHGH_pwteter/51sb.5.hgh”
#Pseudodojo_paw_pbe_standard/Sb.xml"