Núria López and Group

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Administrative Guidelines

Policy on Business Travels (conferences, etc.)

Setting up a calculation with VASP

Scripts for VASP

The INCAR file

The KPOINTS file

The POSCAR file

The POTCAR file

Setting up a calculation with Quantum Espresso

Scripts for QE (by Bob)

Setting up a calculation with CPMD

Scripts for CPMD (by Bob)

Procedures

• How to find the lattice parameter with the Birch-Murnaghan fitting procedure (by Franziska)

• How to do prepare a microkinetic model in Maple. (by Rodrigo, in eddition)

• 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] [ppt]

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

• How to do Molecular Dynamics with VASP (by Rodrigo, in eddition)

• Managing large reaction networks (by Rodrigo)

• How to calculate the C6 parameters for Metals fcc and hcp (by Neyvis)

• Common mistakes in using VASP (by Rodrigo, in eddition)

• How to plot the molecular electrostatic potential (MEP) using VMD.

• How to perform a calculation using VASP-MGCM (solvation module) (by Miquel)

Physical Properties

• Cohesive Energies:

Cohesive Energies data in a pdf document: [1]

• Platinum Group Metals properties

Lots of data on metals and alloys: [2] [3]

• Crystal structures:

Wyckoff's Crystal Structures, vol. 1 [4]

Crystal Lattice-structures: [5]

American Mineralogist Crystal Structure Database: [6]

Crystal lattice prototypes [7]

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: [8]

• Energy Conversion

Add it to your bookmarks!: [9]

• SciHub

To «read» those papers to which we have no access: [10][11][12][13]

It currently works only when accessed via a Russian-based proxy server, otherwise you'll see "temporarily closed. download archived papers at libgen.org" message

• Electronic book database

To download technical books and print them for your personal use: [14]

Useful Readings

List of very useful papers

• Fundamentals of Plane Wave calculations: [15]

• Test on functionals: [16]

• CI-NEB:

• d-band model: [17]

• Ab initio thermodynamics: [18] [19] [20]

• Universality and related concepts: [21] [22] [23]

• Linear-scaling relationships: [24] [25]

• Bronsted-Evans-Polanyi relationships: [26]

• Sabatier contour plots: [27]

• Bayesian: [28]

• Concepts of Modern Catalysis And Kinetics: [29]

• Computational scaling [30]

• New functional [31]

• Interesting video on scientific writing: [32]

Procedures

• Creating a booklet

• Painting excel cells according to their values [33]

Social Media

• Photos (people, cluster etc)

• ERC website [34]

• ERC facebook [35]

• Twitter @TheorHetCatICIQ