Núria López and Group
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Setting up a calculation with VASP
Managing large set of calculations
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 PBE + U calculations with VASP (PBE + 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
- Computational scaling
File:Computational scaling.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
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- 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
- Scipio