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| * [[Image:Gerard.pdf]] | | * [[Image:Gerard.pdf]] |
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| *'''Scipio'''
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| =Old structure=
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| '''This section is equivalent to the old page, and will be deleted.'''
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| '''Some of the links may not work properly and need revision'''
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| '# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #'
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| *[[Photos (people, cluster etc)]]
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| *'''MatWeb Conversions'''
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| A useful unit converter:
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| http://www.matweb.com/tools/conversion.asp
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| *'''Cohesive Energies:'''
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| Cohesive Energies data in a pdf document: [[Image:Cohesive_Energies.pdf]]
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| *''' Platinum Group Metals properties '''
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| Lots of data on metals and alloys: [http://www.platinummetalsreview.com/jmpgm/index.jsp]
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| [http://www.crct.polymtl.ca/FACT/documentation/SGTE/SGTE_Figs.htm]
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| *'''Crystal structures:'''
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| Wyckoff's Crystal Structures, vol. 1 [[Image: CrystalStructures_Wyckoff_vol1.pdf]]
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| Crystal Lattice-structures: http://cst-www.nrl.navy.mil/lattice/
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| American Mineralogist Crystal Structure Database: http://rruff.geo.arizona.edu/AMS/amcsd.php
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| Crystal lattice prototypes [http://cst-www.nrl.navy.mil/lattice/]
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| [[Rutile]] related structures
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| *''' Own database on Crystal structures:'''
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| Calculated [[Cell parameters]] for some transition and noble metals.
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| Calculated [[Cell parameters rutile-anatase]] for some rutile and anatase structures.
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| *''' Procedures:'''
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| How to construct a Surface from a Bulk with [[Materials Studio]]: [[Database bulk to surface builder | bulk-surface]]
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| How to make easily a Nudged Elastic Band Method ([[NEB]]).
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| How to 1. find the transition state using ''Improved Dimer Method (IDM)'' and 2. sample the path with ''Intrinsic Reaction Coordinate (IRC)''
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| :→ PDF slides ([[Image:2011-03-30-IDM-IRC.pdf|PDF]]) or compressed original PPT slides: ([[Image:2011-03-30-IDM-IRC.tgz|PPT(.tgz)]])
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| *''' List of very useful papers '''
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| Fundamentals of Plane Wave calculations: [http://prola.aps.org/abstract/RMP/v64/i4/p1045_1 ]
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| Test on functionals: [http://prola.aps.org/abstract/PRB/v59/i11/p7413_1]
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| CI-NEB:
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| d-band model: [http://prola.aps.org/abstract/PRL/v76/i12/p2141_1]
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| Ab initio thermodynamics:
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| [http://prl.aps.org/abstract/PRL/v84/i16/p3650_1]
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| [http://sfx.urv.cat/urv/cgi/core/sfxresolver.cgi?tmp_ctx_svc_id=1&tmp_ctx_obj_id=1&service_id=1000000000000460&request_id=624284&rft.year=2003&rft.volume=118&rft.issue=24&rft.spage=11179]
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| [http://prb.aps.org/abstract/PRB/v67/i8/e085410]
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| Universality and related concepts:
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| [http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WHJ-4C4BK02-2&_user=1517337&_coverDate=05%2F15%2F2004&_alid=685117810&_rdoc=8&_fmt=full&_orig=search&_cdi=6852&_sort=d&_docanchor=&view=c&_ct=29&_acct=C000053456&_version=1&_urlVersion=0&_userid=1517337&md5=18bed248f00f637918096b4132a79e66]
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| [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000099000001016105000001&idtype=cvips]
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| [http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2001/123/i34/pdf/ja010963d.pdf]
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| Linear-scaling relationships:
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| [http://prl.aps.org/abstract/PRL/v99/i1/e016105]
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| [http://www3.interscience.wiley.com/journal/119163499/abstract]
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| Bronsted-Evans-Polanyi relationships:
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| []
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| Multidimensional analysis:
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| [http://www3.interscience.wiley.com/journal/119230116/abstract]
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| Bayesian: [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000095000021216401000001&idtype=cvips]
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| Concepts of Modern Catalysis And Kinetics: [http://www.catalysis.nl/kica/]
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| *'''Computational scaling'''
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| [[Image: Computational_scaling.pdf ]]
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| * [[Image:Gerard.pdf]]
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| *'''Scipio''' | | *'''Scipio''' |
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 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 data in a pdf document: File:Cohesive Energies.pdf
- Platinum Group Metals properties
Lots of data on metals and alloys: [1]
[2]
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
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
File:Computational scaling.pdf