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hello, i am a new about ABINIT, is there anyone who can kindly help me solve the problem about the input file for the bandstructure calculation of metal Be.
at first, the structure was optimized, and then bandstructure was calculated based on the optimized structure.
according to this consideration, i wrote a input file, but it does not seem to work and no expected bandstructure data output. the bandstructuremaker said that the dataset 2 is not completed. i will be very appreciated if someone know where is the problem and how to solve it.
the following are the input file and error description
input file:
ndtset 2

#Optimization of the lattice parameters
optcell1 1
ionmov1 3
ntime1 10
dilatmx1 1.05
ecutsm1 0.5

iscf1 5
nstep1 10
toldfe1 1.0d-8

#Definition of the k-point grids
kptopt1 1
nshiftk1 1
shiftk1 0.0 0.0 0.5
ngkpt1 6 6 6
prtden1 1


#Dataset 2 : the band structure
iscf2 -2
nstep2 15
getden2 -1

kptopt2 -5 # the absolut value represent the segments

ndivk2 15 15 15 15 15 # 15, 15, 15, 15 and 15 divisions of the 5 segments, delimited by 6 points.
kptbounds2
0.0 0.0 0.5
0.0 0.0 0.0
0.5 0.0 0.0
1/3 1/3 0.0
1/3 1/3 0.5
1.0 1.0 1.0

tolwfr2 1.0d-12
enunit2 1




#Definition of the unit cell
acell 8.4776 8.4776 13.2906
rprim 1.0 0.0 0.0
-0.5 sqrt(0.75) 0.0
0.0 0.0 1.0

#Definition of the atom types
ntypat 1
znucl 4

#Definition of the atoms
chkprim 0
natom 16 # There are 16 atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
xred
0.16667 0.33333 0.12500
0.33333 0.16667 0.37500
0.66667 0.33333 0.12500
0.83333 0.16667 0.37500
0.16667 0.83333 0.12500
0.33333 0.66667 0.37500
0.66667 0.83333 0.12500
0.83333 0.66667 0.37500
0.16667 0.33333 0.62500
0.33333 0.16667 0.87500
0.66667 0.33333 0.62500
0.83333 0.16667 0.87500
0.16667 0.83333 0.62500
0.33333 0.66667 0.87500
0.66667 0.83333 0.62500
0.83333 0.66667 0.87500

#Definition of the planewave basis set

ecut 10.0

Error description
2 dataset(s) detected
the last dataset is not completed and will be ignored
Traceback (most recent call last):
File "AbinitBandStructureMaker.py", line 1012, in ?
dico[k] = '{l%s}' %ctrl.alphabet[L]
KeyError: 27

Hi,

Solving your problem would require knowing why Abinit didn't properly run the second part of your calculation. In order to help you with this, I would need you to post you .out (or .log) file on the forum.

Jonathan

Please change the title of your initial post to add "[solved]". You might also state what was wrong and fixed...