Chapter 1

BoltzTraP

This package contains the program BoltzmannTransportProperties (BoltzTraP) for calculat-

ing the semi-classic transport coefficients. It can be obtained from www.icams.de/boltztrap.
The program has documented in Comp. Phys. Commun.[1] If you publish results obtained
using the program this paper should be sited.
The program was originally interfaced to the WIEN2k code, but can easily be interfaced to
other bandstructure codes. Marcos Alves and Matthieu Verstraete have provided Siesta and
ab-init interfaces. This file format is documented at the end of this file. Please contribute if
you make such an interface.

1.1 Getting started

1.1.1 Unpacking
Run the command bunzip2 BoltzTraP.tar.bz2; tar xvf BoltzTrap.tar
This will unpack several directories

src The source code

test Example files, Al, Bi2Te3, LiZnSb and CoSb3
doc This file
util A perl script to gather WIEN energy files

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1.1.2 Compiling
The distribution includes a makefile for the intel fortran compiler and the mkl libraries. Once
you have succesfully compiled the program you should have an executable named BoltzTrap.
Furthermore the script x trans can be found in the directory.

1.1.3 Running test examples

The distribution includes two examples: CoSb3 and Bi2Te3. Both examples are also described
in the BoltzTraP paper[1] To run the examples you must change to one of these two directories

CoSb3
Once you are in the CoSb3 directory you can run BoltzTrap by the following command (Re-
member the capital letters)
"path to BoltzTrap"/src/x trans BoltzTraP
The x trans script will make a file called BoltzTrap.def and executes BoltzTrap. The
BoltzTrap.def file names the input and output files (described below)

Bi2 Te3
The Bi2Te3 example includes spin-orbit coupling in the Hamiltonian. Therefore the example
should by the following command:
"path to BoltzTrap"/src/x trans BoltzTraP -so
Notice the -so option. This will tell the program to read the eigenvalues from the file
case.energyso (see Boltztrap.def) and the program will then automatically know the each state
contains only one electron.

LiZnSb
This example can be found in ref. [2] and documents the use of the momentum matrix elements
directly.[3] The option was added Lasse Bjerg

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1.2 Using the program
1.2.1 Input files
To run the program you must have a file describing the parameters for BoltzTraP named
case.intrans (where case is the name of the directory). Furthermore you need a file with the
band-structure and the crystal structure, case.energy(so) and case.struct, where case is the
name of the directory. Presently case.energy(so) and case.struct have to be in the format of
the WIEN2k code.

WIEN Format of DOS. Either WIEN for to use WIEN like case.struct and case.energ
0 0 0 0.0 isetfermi idebug setgap gapchange
isetfermi>0 set fermilevel to middle of gap
idebug sets the level of output
setgap=1 will force the gap to be gapchange (in Ry)
0.55475 0.0005 0.4 240. Fermilevel (Ry), deltae, ecut, number of valence electrons
deltae determines the stepsize of the DOS grid
ecut gives the range around efermi in which the bands are included
CALC CALC (calculate expansion coeff, Eq.(p1), NOCALC (read from file)
5 lpfac, number of latt-points per k-point
lpfac=5: five times as many R points are used as k points were input
BOLTZ run mode (only BOLTZ is supported)
.15 efcut. energy range of chemical potential around efermi that is used
for integrals (Eqs.(p12-p15))
800. 50. Tmax, temperature grid
-1 Energyrange of bands given individual DOS output sig xxx
and dos xxx (xxx is band number). Negative: no individual DOS.
HISTO scheme to obtain DOS. HISTO/TETRA: histogram/thetrahedron[4]
sampling
00000 τ -model. Not documented
2 number of fixed dopings
1E20 -1E20 fixed doping levels in cm−3

Table 1.1: Input file for CoSb3 . The Equations refer to the paper[1].

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1.2.2 Output files. BOLTZ option
The traces of the conductivity tensors are written as a function of µ and T in the file called
case.trace. You must write your own program/script to extract the information you need. The

column 1 2 3 4 5 6 7 8 9 10
0
quantity µ T N n(µ) S σ/τ RH κ c χ
unit Ry K e/uc e/uc V/K 1/(Ω m s) m3 /C W/(m K s) J/(mol K) m3 /mol
Table 1.2: Output in case.trace

last columns were added after the paper was accepted and are the electronic specific heat c
Z h ∂f (T ; ε) i
µ
c(T ; µ) = n(ε)(ε − µ) dε (1.1)
∂T
and the Pauli magnetic susceptibility
Z h ∂f (T ; ε) i
µ
χ(T ; µ) = µ0 µ2B n(ε) − dε (1.2)
∂ε

The program outputs the individual components of the conductivity tensors (files case.condtens
and case.halltens). The first three colums are like in the case.trace file.
In case.condtens next nine colums are the σ/τ components (3x3 tensor). These are followed
by the nine Seebeck components and finally the nine κ0 components.
In case.halltens 27 columns follow (The Hall tensor is 3x3x3 tensor)
The coordinate-system used is defined so that the x axis is parallel to the crystallographic a-
axis (of the conventional cell). The y-axis lies in the crystallographic ab plane and is orthogonal
to the x-axis and the z-axis is orthogonal to the x and y axes. If you want a different coordinate
system you must work out the appropriate transformation yourself (a good reference is ”J.F.
Nye, Physical Properties of Crystals”). The axes setup is done in the subroutine latgen2.f.

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1.3 Frequently Asked Question
How many k-points should I use for a transport calculation.
This of-course depends on your system, but generally “a lot”. A rule of thumb is that your
convergence tests should start at 16 × 106 /Vpuc , where Vpuc is the volume of the primitive unit
cell. Please note that you do not need to redo the full scf cycle with the dense k-mesh

I have calculated my energy files in parallel how do I include them in BoltzTraP

The utility
gather energy.pl <case>
will stick your case.energy(so) * into one case.energy(so) file that can be fed into BoltzTrap

How can I calculate the conductivity.

One can only calculate the conductivity if one knows τ . The distribution includes a calculation
for Al for which Ashcroft and Mermin[5] list ρ = 2.45µΩcm= 2.45 × 10−8 Ωm (page 8). If
you look in Table 1.2 you’ll see that BoltzTraP outputs σ/τ . At 270 K one obtains σ/τ ≈
3.17 × 1021 (Ωm)−1 . Using τ = 0.8 × 10−14 s (page 9) one get for the resistivity ρ = 1/(3.17 ×
1021 · 0.8 × 10−14 ) = 3.9 × 10−8 Ωm which is a nice agreement considering the large uncertainty
in τ (Ashcroft and Mermin use free electron bands)

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1.3.1 File format description for the GENE file format
This is version 1.0 of the specification, which is implemented in BoltzTraP 1.2.0, abinit 6.6,
and current siesta release (v x.y.z).
2 files should be input to BT - one for crystal structure and symmetry operations and
another for electronic eigenvalues. This document describes the alternative format produced
by siesta, abinit, pwsic, and vasp. Both files are read in generic_band.F90
STRUCTURE FILE:

Version line, specified as a real number x.y + string, e.g.

1.0 version of the Boltztrap file format
direction cosines (3 lines 3 real numbers)
number of symmetry operations (integer)
for each symmetry operator
symmetry operations. One pr line which will be read as ( (iz(j1,j2,j),j2=1,3),j1=1,3 )

EIGENVALUE FILE:

Version line, specified as a real number x.y + string, e.g.

1.0 version of the Boltztrap file format
Number of k-points (integer)
For each k-point
k-point (3 real) number of bands (integer)
k-point in reduced coordinates with respect to the primitive cell
For each band
eigen energy in Rydberg (real)

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Bibliography

[1] Madsen, G. K. H.; Singh, D. J. Comput. Phys. Commun. 2006, 175, 67-71.

[2] Madsen, G. K. H. J. Am. Chem. Soc. 2006, 128, 12140–12146

[3] Scheidemantel, T. J.; Ambrosch-Draxl, C.; Thonhauser, T.; Badding, J. V.; Sofo, J. O.
Phys. Rev. B 2003, 68, 125210.

[4] Blöchl, P.; Jepsen, O.; Andersen, O. K. Phys. Rev. B 1994, 49, 16223-16233.

[5] Ashcroft, N. W.; Mermin, N. D. Solid State Physics. Saunders College Publishing, Orlando,
Florida, 1976.