Núria López and Group

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Group Guidelines

Who's in charge of what

Know-how in the group

Policy on Business Travels (conferences, etc.)

NV working hours for Núria Lopez' gourp

Calculation with VASP

Scripts for VASP

VASP for real beginners: Hands-on exercises and useful notes (by Federico)

The INCAR file

The KPOINTS file

The POSCAR file

The POTCAR file

Calculation with Quantum Espresso

Scripts for QE (by Bob)

Calculation with CPMD

Scripts for CPMD (by Bob)

Procedures

• How to simulate XPS. (by Nathan, Rodrigo, Javier and Edvin)

• How to simulate an EXAFS. (by Edvin and Rodrigo)

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

• How to find the proper POTIM for a IBRION=3 bulk optimization (by Federico)

• 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 ''C''6 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)

• Using bibtex in Latex.

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]

[10](Only corrected to one decimal place!)

• SciHub

To «read» those papers to which we have no access: [11] The rest are not working: [12][13][14][15]

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: [16] [17]

Useful Readings

List of very useful papers

• Fundamentals of Plane Wave calculations: [18]

• Test on functionals: [19]

• CI-NEB:

• d-band model: [20]

• Ab initio thermodynamics: [21] [22] [23]

• Universality and related concepts: [24] [25] [26]

• Linear-scaling relationships: [27] [28]

• Bronsted-Evans-Polanyi relationships: [29]

• Sabatier contour plots: [30]

• Bayesian: [31]

• Concepts of Modern Catalysis And Kinetics: [32]

• Computational scaling [33]

• New functional [34]

• Interesting video on scientific writing: [35]

• Ten Tips for Capturing Figures with Captions: [36]

• Advances in Density-Functional Calculations for Materials Modeling: [37]

• So You Want to Be a Research Scientist: [38]

• The role of computational results databases in accelerating the discovery of catalysts: [39]

Procedures

• Creating a booklet

• Painting excel cells according to their values [40]

Social Media

• Photos (people, cluster etc)

• ERC website [41]

• ERC facebook [42]

• Twitter @TheorHetCatICIQ

• ioChem-BD Twitter: @ioChem_BD