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Introduction to VASP and DFT Lab

This document provides an introduction to using the Vienna Ab Initio Simulation Package (VASP) software. It summarizes a lab simulation of bulk silicon with a cubic unit cell of 8 atoms and lattice parameter of 5.43101 Angstroms. Key results from the OUTCAR file include band structure calculations using 10 k-points and a maximum memory usage of 30704 kb for the 4.34 second simulation. Visualizations from the Vesta software show charge density concentrated between atoms, indicating covalent bonding in the silicon structure. The document concludes with an overview of results and introduces VASP simulations.

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405 views3 pages

Introduction to VASP and DFT Lab

This document provides an introduction to using the Vienna Ab Initio Simulation Package (VASP) software. It summarizes a lab simulation of bulk silicon with a cubic unit cell of 8 atoms and lattice parameter of 5.43101 Angstroms. Key results from the OUTCAR file include band structure calculations using 10 k-points and a maximum memory usage of 30704 kb for the 4.34 second simulation. Visualizations from the Vesta software show charge density concentrated between atoms, indicating covalent bonding in the silicon structure. The document concludes with an overview of results and introduces VASP simulations.

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wer809
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Lab 1.

Introduction to VASP
Roystan James
September 2018

1 Introduction
The motivation for these labs, reports and the ones to follow is to obtain a
better understanding of the density functional theory (DFT), both conceptually
and hands-on. DFT is a tool which can give detailed information about the
fundamental properties of both materials and nanostructures [1]. This first lab
will be an introduction to the linux/unix language and running VASP (Vienna
ab initio Simulation Package) for the first time through UIO’s number cruncher
[Link].

2 Results and summary of information


From the POSCAR file some general information about the system was given.
The system was of the cubic silicon lattice consisting of 8 atoms per unit cell,
where a = 5.43101 Å. One single warning was found in the slurm file: ”WARN-
ING: small aliasing (wrap around) errors must be expected. The OUTCAR file
was searched to obtain the information. A short summary follows:
• To build up the supercell, 4 primitive lattices were used.
• For the calculation 10 irreducible k-points were used.

• Every atom is equally separated, making the only distance between them
2.35 Å.
• The total number of bands (NBANDS) was 21 and the total number of
plane waves (NPLWV) was 13824.

• The maximum amount of memory used was 30704 kb and the total CPU
time used was 4.34 seconds.

1
Introduction to VASP September 2018

Figure 1: Vesta showing the charge density at the (111) plane of the Si lattice.

Figure 1 shows the CHGCAR file opened through Vesta to show the electron
density in the structure. The (111) plane is being shown in the figure. The
density is at its strongest in between the atoms, and quite depleted closest to
the centre.

Figure 2: Vesta again showing the electronic structure through isosurfaces. The
figure is still of the Si lattice.

Another way of looking at the electron structure is through isosurfaces. Fig-


ure 2 shows the bonds between the silicon atoms are more clear and it is also
easier to see that the electron density is away from the centre and towards the
middle-point between each atom [1].
Introduction to VASP September 2018

3 Conclusion
Bulk silicon was chosen as the system to look at. It has a cubic unit cell of 8
atoms with a = 5.43101 Å, from the POSCAR file. The slurm file read a warning
regarding some small aliasing. The OUTCAR file gave the largest summary of
information about the system, which are listed in section 2. Through Vesta the
lattice was shown to have a charge density centred at the middle-point between
each atom. This is usually the case when looking at a covalent bond.

References
[1] O. M. Løvvik. FYS-MENA4111 - Lab 1. Introduction to VASP, Computer
lab 2018 Fall semester. 28.08.2018.

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