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Hello, i am newby in Abinit, and i need a help.
I need to plot band structure of the Boron with face-centered cubic lattice
and with lattice parameter 2.3284 angstrom

I suppose that i will do it with abinit on nanohub, but i don't know how to configure input file for boron with specific parametres( in this i need a help, or examples of other periodic structure)
I install Abinit on my PC and alreyde have done first and second tutorials, but undestand small information about abinit functionality.

Please, see the 3.5. Computing the band structure
http://www.abinit.org/documentation/hel ... son_3.html

'The input file ~abinit/tests/tutorial/Input/t35.in is an example, while ~abinit/tests/tutorial/Refs/t35.out is a reference output file. '
May be tbase3_5.in ? Or i haven't this file?

Hi Jack,

your link goes to an outdated tutorial for abinit version 5. I assume that you installed version 7. So the right place should be http://www.abinit.org/documentation/helpfiles/for-v7.0/tutorial/lesson_base3.html and the input files are installed in xxx/share/abinit-test/tutorial/Input/ where xxx is the root path of your abinit installation.

Kind regards,

Alain

I would like to get consultation and to pay for it.
Can anybody help me?

This is my input file

rystalline silicon
#
# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.

ndtset 2

#Dataset 1 : usual self-consistent calculation
kptopt1 1 # Option for the automatic generation of k points,
# taking into account the symmetry
nshiftk1 4
shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt1 4 4 4
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
nband2 8
ndivk2 10 12 17 # 10, 12 and 17 divisions of the 3 segments, delimited
# by 4 points.
kptbounds2 0.5 0.0 0.0 # L point
0.0 0.0 0.0 # Gamma point
0.0 0.5 0.5 # X point
1.0 1.0 1.0 # Gamma point in another cell.
tolwfr2 1.0d-12
enunit2 1 # Will output the eigenenergies in eV


#Definition of the unit cell
acell 3*2.3284 #red #My params # This is equivalent to 10.217 10.217 10.217
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0

#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 14 #red # 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.


#Definition of the atoms
natom 1 #red #One atom # There are two atoms
typat 1 #red #Bor # They both are of type 1, that is, Silicon.
xred #red # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
# Triplet giving the REDUCED coordinate of atom 2.

#Definition of the planewave basis set
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 10 # 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.
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1


#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tbase3_5.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
#%% psp_files = 14si.pspnc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% author =
#%% keywords =
#%% description =
#%%<END TEST_INFO>

My teacher said that in my task there is 4 atoms of Boron in FCC. Bun i cant find this structure in free database.
http://rruff.geo.arizona.edu/AMS/result.php I find only 5 and 2 atoms.
Where can i find xred for my task ?


#Definition of the unit cell
acell 3*4.400 #red #My params # This is equivalent to 10.217 10.217 10.217
\\
rprim
0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
.
\\\

JackOo wrote:My teacher said that in my task there is 4 atoms of Boron in FCC. Bun i cant find this structure in free database.
http://rruff.geo.arizona.edu/AMS/result.php I find only 5 and 2 atoms.
Where can i find xred for my task ?


#Definition of the unit cell
acell 3*4.400 #red #My params # This is equivalent to 10.217 10.217 10.217
\\
rprim
0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
.

4 atoms are in cubic supercell, like


If you setup primitive cell, only one atom at 0 0 0 will be needed.