Hi! I’m rather new to abinit. I would like to calculate the band structure of an aluminium silicate mineral (microcline) using abinit following tutorial 3.5, which I modified slightly to use it for microcline. I ran a convergence study on ecut and also for my k point grid. I have performed a geometry optimisation and now use the new values for acell, rprim and xred for the band structure calculation. I also use the defined k grid. However, when I run the code to calculate the band structure I always receive the followin error message:
— !ERROR
src_file: m_kpts.F90
src_line: 3044
mpi_rank: 0
message: |
found two consecutive points in the path which are equal
This is not allowed, please modify the path in your input file
…
I tried some trouble shooting. Tutorial 3.5 runs without problems, when I don’t modify anything. I also ran the first part of the band structure calculation, which is the usual self-consistent calculation, and this also works. However, when I put both things together. I always receive the error message. I think it has something to do with my k points, but I really have no idea anymore how to make it work.
I’d be really grateful, if you could help me with this. I copy the code in at the bottom of the post.
Thank you very much.
Best wishes,
Svenja
# Crystalline microcline: computation of the band structure
#
# First, a SCF density computation, then a non-SCF band structure calculation.
ndtset 2
#Definition of the unit cell
acell 1.4431635953E+01 1.5028696742E+01 1.3713958625E+01 Bohr
# acell and rprim values from Geometry Optimisation II are used (TestMicrocline_230321-1)
rprim 5.2707510634E-01 -8.4981857575E-01 4.6966109111E-04
5.7496495356E-01 8.1817797099E-01 -3.3161944231E-04
-4.3589715791E-01 5.7621885097E-03 8.9997803579E-01
#Definition of the atom types
ntypat 4 # There are four types of atoms K Al Si O
znucl 19 13 14 8 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
pp_dirpath "/usr/local/Cellar/abinit/9.6.2/share/tests/tutorial/Input/TestMicrocline" # This is the path to the directory where
# pseudopotentials for tests are stored
pseudos "K_PBEsol.psp8, Al_PBEsol.psp8, Si_PBEsol.psp8, O_PBEsol.psp8"
# Name and location of the pseudopotential
#Definition of the atoms
natom 26 # There are 26 atoms
typat 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
2.8962262313E-01 2.7073432893E-01 1.3588122589E-01
7.1037737687E-01 7.2926567107E-01 8.6411877411E-01
8.2353464312E-01 1.9845918241E-01 2.1759185164E-01
1.7646535688E-01 8.0154081759E-01 7.8240814836E-01
1.9013592856E-01 8.3117386529E-01 2.3269927132E-01
8.0986407144E-01 1.6882613471E-01 7.6730072868E-01
5.9027151657E-01 8.3093518887E-01 3.4054626986E-01
4.0972848343E-01 1.6906481113E-01 6.5945373014E-01
8.1900055860E-01 5.9105087426E-01 3.5139250876E-01
1.8099944140E-01 4.0894912574E-01 6.4860749124E-01
8.5635777530E-01 1.4321089883E-01 9.8273125768E-01
1.4364222470E-01 8.5678910117E-01 1.7268742321E-02
6.2677113864E-01 6.3872676248E-01 2.8565363024E-01
3.7322886136E-01 3.6127323752E-01 7.1434636976E-01
6.7516628833E-01 9.6804156618E-01 2.2066494137E-01
3.2483371167E-01 3.1958433823E-02 7.7933505863E-01
9.7318882382E-01 6.9143075804E-01 2.4098357768E-01
2.6811176182E-02 3.0856924196E-01 7.5901642232E-01
7.1416021432E-01 3.5421960524E-01 2.5096626849E-01
2.8583978568E-01 6.4578039476E-01 7.4903373151E-01
3.4124364979E-01 7.3394394327E-01 2.7081652469E-01
6.5875635021E-01 2.6605605673E-01 7.2918347531E-01
7.0461970951E-02 3.1459781488E-01 4.0398949326E-01
9.2953802905E-01 6.8540218512E-01 5.9601050674E-01
3.0215256539E-01 5.2472747028E-02 4.1086804869E-01
6.9784743461E-01 9.4752725297E-01 5.8913195131E-01
# for xred values from Geometry Optimisation II are used (TestMicrocline_230321-1)
#Definition of the planewave basis set
ecut 40 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
nstep 20 # Maximal number of SCF cycles
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.
# Dataset 1 : usual self-consistent calculation
# Here I have now inserted the results for the k grid, I got previously,
#so the following bit is changed from the original Tutorial 3.5
#Definition of the k-point grid
kptopt1 1 # Option for the automatic generation of k points, taking
# into account the symmetry
prtkpt 1 # generates a suitable k-point grid
kptrlatt1 0 2 2
2 0 2
2 2 0 # results from k point grid test #38
nshiftk1 1 # default
# repeated four times, with different shifts :
shiftk1 0 0 0 # default shiftk 0.5 0.5 0.5
# The two following lines are from tutorial 3.5
prtden1 1 # Print the density, for use by dataset 2
toldfe1 1.0d-6 # This value is way too large for most realistic studies of materials
# Dataset 2 : the band structure
iscf2 -2
getden2 -1
kptopt2 -3 # will have three segments in the band structure
nband2 8
ndivsm2 10 # 10 divisions of the smallest of the 3 segments, delimited
# by the 4 points defined by kptbounds.
kptbounds2 0.5 0.5 0.0 # L point
0.0 0.0 0.0 # Gamma point
0.0 0.0 0.0 # X point
1.0 1.0 1.0 # Gamma point in another cell.
# the values for the Brouillon zone are taken from my spreadsheet for triclinic systems
tolwfr2 1.0d-12
enunit2 1 # Will output the eigenenergies in eV
##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% TestMicrocline_230408-1.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description = Crystalline feldspar: computation of band structure
#%%<END TEST_INFO>