ASSIGNMENT - 05

NANO ELECTRONICS
YATENDRA SINGH CHAUHAN
MT20MVD014
1.find the E-k diagram of Silicon and find the Number of valleys in the E-k
diagram of Si ?
scf file:
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = ‘C:\Users\YC\.burai\.pseudopot’,
outdir='/home/amorsr/Software/qe-6.2/tempdir/'
prefix='MoS2'
wf_collect = .true.
/
&system
ibrav= 2, celldm(1) =10.2612, nat= 2, ntyp= 1,
ecutwfc =50, nbnd = 8
/
&electrons
diagonalization=''
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/

ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
444111
CRYSTAL STRUCTURE:
E-K DIAGRAM:
CIF FILE:
The Crystallographic Information File (CIF) is an electronic file containing specific data items
relevant to crystallographic structure determinations and descriptions in the form of numbers
and text, which are represented as ASCII character strings. The structure and format of a CIF
are based on a restricted subset of the syntax of a Self-defining Text Archive and Retrieval
(STAR) File.The CIF is intended as a general, flexible and extensible free-format file suitable
for the transmission, storage and publication of crystallographic data
A CIF is a file conforming to the specification presented in this chapter. The term includes both
data files containing information on a structural experiment or its results (or similar scientific
content) and the dictionary files that provide descriptions of the data identifiers used in such data
files.

SCF FILE:
PWscf performs many different kinds of self-consistent calculations of electronic-structure
properties within Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and
pseudopotentials (PP).
 ground-state energy and one-electron (Kohn-Sham) orbitals, atomic forces, stresses;
 structural optimization, also with variable cell;
 molecular dynamics on the Born-Oppenheimer surface, also with variable cell;
 macroscopic polarization and finite electric fields via the modern theory of polarization
(Berry Phases);
 modern theory of orbital magnetization;
 free-energy surface calculation at fixed cell through meta-dynamics, if patched with
PLUMED. Effective Screening Medium (ESM) method
 self-consistent continuum solvation (SCCS) model, if patched with ENVIRON
CONCULSION:
In this assignment, We found e-k diagram of silicon and learnt about the different input files
like scf, cif etc.