Núria López and Group

go back to Main Page, Group Pages

Setting up a calculation with VASP

The INCAR file

The KPOINTS file

The POSCAR file

The POTCAR file

Handling large systems

Managing large set of calculations

Common mistakes in using VASP

Procedures

• How to construct a Surface from a Bulk with Materials Studio: bulk-surface

• How to make easily a Nudged Elastic Band Method (NEB).

• How to 1. find the transition state using Improved Dimer Method (IDM) and 2. sample the path with Intrinsic Reaction Coordinate (IRC)

→ PDF slides (File:2011-03-30-IDM-IRC.pdf) or compressed original PPT slides: (File:2011-03-30-IDM-IRC.tgz)

• How to perform DFT + U calculations in VASP (DFT + U).

Physical Properties

• Cohesive Energies:

Cohesive Energies data in a pdf document: File:Cohesive Energies.pdf

• Platinum Group Metals properties

Lots of data on metals and alloys: [1] [2]

• Crystal structures:

Wyckoff's Crystal Structures, vol. 1 File:CrystalStructures Wyckoff vol1.pdf

Crystal Lattice-structures: http://cst-www.nrl.navy.mil/lattice/

American Mineralogist Crystal Structure Database: http://rruff.geo.arizona.edu/AMS/amcsd.php

Crystal lattice prototypes [3]

Rutile related structures

• Own database on Crystal structures:

Calculated Cell parameters for some transition and noble metals.

Calculated Cell parameters rutile-anatase for some rutile and anatase structures.

Tools

• MatWeb Conversions

A useful unit converter: http://www.matweb.com/tools/conversion.asp

Useful Readings

• List of very useful papers

Fundamentals of Plane Wave calculations: [4] Test on functionals: [5] CI-NEB: d-band model: [6]

Ab initio thermodynamics: [7] [8] [9]

Universality and related concepts: [10] [11] [12]

Linear-scaling relationships: [13] [14]

Bronsted-Evans-Polanyi relationships: []

Multidimensional analysis: [15]

Bayesian: [16]

Concepts of Modern Catalysis And Kinetics: [17]

Other Materials

• Photos (people, cluster etc)

• Computational scaling

File:Computational scaling.pdf

• File:Gerard.pdf

• Scipio

Old structure

This section is equivalent to the old page, and will be deleted.

Some of the links may not work properly and need revision

'# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #'

• Photos (people, cluster etc)

• MatWeb Conversions

A useful unit converter:

http://www.matweb.com/tools/conversion.asp

• Cohesive Energies:

Cohesive Energies data in a pdf document: File:Cohesive Energies.pdf

• Platinum Group Metals properties

Lots of data on metals and alloys: [18] [19]

• Crystal structures:

Wyckoff's Crystal Structures, vol. 1 File:CrystalStructures Wyckoff vol1.pdf

Crystal Lattice-structures: http://cst-www.nrl.navy.mil/lattice/

American Mineralogist Crystal Structure Database: http://rruff.geo.arizona.edu/AMS/amcsd.php

Crystal lattice prototypes [20]

Rutile related structures

• Own database on Crystal structures:

Calculated Cell parameters for some transition and noble metals.

Calculated Cell parameters rutile-anatase for some rutile and anatase structures.

• Procedures:

How to construct a Surface from a Bulk with Materials Studio: bulk-surface

How to make easily a Nudged Elastic Band Method (NEB).

How to 1. find the transition state using Improved Dimer Method (IDM) and 2. sample the path with Intrinsic Reaction Coordinate (IRC)

→ PDF slides (File:2011-03-30-IDM-IRC.pdf) or compressed original PPT slides: (File:2011-03-30-IDM-IRC.tgz)

• List of very useful papers

Fundamentals of Plane Wave calculations: [21] Test on functionals: [22] CI-NEB: d-band model: [23]

Ab initio thermodynamics: [24] [25] [26]

Universality and related concepts: [27] [28] [29]

Linear-scaling relationships: [30] [31]

Bronsted-Evans-Polanyi relationships: []

Multidimensional analysis: [32]

Bayesian: [33]

Concepts of Modern Catalysis And Kinetics: [34]

• Computational scaling

File:Computational scaling.pdf

• File:Gerard.pdf

• Scipio