Hepplestone Research Group - User contributions [en]

HRGMembers

2025-11-05T12:51:49Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Royal Society of Engineering Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Francis Davies - Postdoctoral Research Fellow.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

*[[user:thc208| Quinton (Edmund Chan)]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Baker.jpg]]

Experimental fabrication

2025-10-10T12:24:01Z

Shepplestone: Created page with " Below represents an ongoing attempt to reference the fabrication of various TMDCs. [Sulpur] {| class="wikitable" style="float:center; clear:right;" |MS2 experimental refere..."

Below represents an ongoing attempt to reference the fabrication of various TMDCs.

[Sulpur]

{| class="wikitable" style="float:center; clear:right;"
|MS2 experimental references
|-
! style="width:100px;" | Group III
! style="width:100px;" | Group IV
! style="width:100px;" | Group V
! style="width:100px;" | Group VI
! style="width:100px;" | Group VII
! style="width:100px;" | Group VIII
! style="width:100px;" | Group IX
! style="width:100px;" | Group X
! style="width:100px;" | Group XI
! style="width:100px;" | Group XII

|-
|Sc
|Ti <ref>{{Citation journal
|last1=Zhou
|first1=J
|title= A library of atomically thin metal chalcogenides.
|journal=Nature
|volume= 556
|page=355–359
|year=2018.
|url=https://doi.org/10.1038/s41586-018-0008-3}}</ref>
|V
|Cr
|Mn
|Fe
|Co
|Ni
|Cu
|Zn
|-
|Y
|Zr
|Nb
|Mo
|Tc
|Ru
|Rh
|Pd
|Ag
|Cd
|-
|La
|Hf
|Ta
|W
|Re
|Os
|Ir
|Pt
|Au
|Hg
|}

<references />

Transition Metal Dichalogenides

2025-10-10T12:23:54Z

Shepplestone:

Transition Metal Dichalogenides referred to in short as TMDCs (though some groups use TMCs) are group of materials with the formula unit MX_2 where M is a metal and X is either S, Se or Te.

Some groups include Oxygen in the set, but most of these materials form oxides instead.

We have:
- mapped how good all these would be for electrode materials for Li ion batteries [https://pubs.rsc.org/en/content/articlelanding/2023/TA/D3TA00940H|here]
- the role of charge transfer and induced electric fields in controlling band alignment in heterostructures [https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.045417|here]
- how TMDCs can be used in heterostructures for photoelectrolysis [https://iopscience.iop.org/article/10.1088/1361-648X/ac7d2c|here]

Here are some useful links on the topic.

[[Experimental fabrication]]

Van Hove singularities

2025-10-09T15:55:13Z

Shepplestone:

Van Hove Singularities are divergences in the Density of states (that tend to infinity). i.e. <math>g(E)=A/((E-E_0)^n)</math> as the energy tends to <math>E_0</math>.

Typically, they require the group velocity of the particle goes to zero.

It can be viewed as coming from the DOS

<math>g(E)dE=dN= </math>
<math>g(E) \frac{dE}{dk} dk = dN</math>

So
<math>g(E)=\frac{dN/dK} {dE/dK}</math>

Note, this should be done in 3D form with <math>\nabla</math> notation, but this is the simple version for easy learning.

A full version is presented on Wikipedia.

Van Hoove singularities

2025-10-09T15:54:51Z

Shepplestone: Shepplestone moved page Van Hoove singularities to Van Hove singularities

#REDIRECT [[Van Hove singularities]]

Van Hove singularities

2025-10-09T15:54:50Z

Shepplestone: Shepplestone moved page Van Hoove singularities to Van Hove singularities

Van Hoove Singularities are divergences in the Density of states (that tend to infinity). i.e. <math>G(E)=A/((E-E_0)^n)</math> as the energy tends to <math>E_0</math>.

Typically, they require the group velocity of the particle goes to zero.

It can be viewed as coming from the DOS

<math>g(E)dE=dN= </math>
<math>g(E) \frac{dE}{dk} dk = dN</math>

So
<math>g(E)=\frac{dN/dK} {dE/dK}</math>

Note, this should be done in 3D form with <math>\nabla</math> notation, but this is the simple version for easy learning.

A full version is presented on Wikipedia.

HRGResearch

2025-10-09T15:54:10Z

Shepplestone:

Here we list a series of research topics and our brief discussion of the physics and mechanisms behind them.

Density Functional Theory

[[Colossal permittivity]]

[[Transition Metal Dichalogenides]]

[[Band alignment]]

[[Van Hove singularities]]

[[Materials databases]]

[[Research Article summaries]]

HRGMembers

2025-10-09T15:53:48Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Quinton (Edmund Chan)]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Baker.jpg]]

Van Hove singularities

2025-10-08T11:19:51Z

Shepplestone:

Van Hove singularities

2025-10-08T11:19:34Z

Shepplestone:

Van Hoove Singularities are divergences in the Density of states (that tend to infinity). i.e. <math>G(E)=A/((E-E_0)^n)</math> as the energy tends to <math>E_0</math>.

Typically, they require the group velocity of the particle goes to zero.

It can be viewed as coming from the DOS

<math>g(E)dE=dN= </math>
<math>G(E) \frac{dE}{dk} dk = dN</math>

So
<math>G(E)=\frac{dN/dK} {dE/dK}</math>

Note, this should be done in 3D form with <math>\nabla</math> notation, but this is the simple version for easy learning.

A full version is presented on Wikipedia.

Van Hove singularities

2025-10-08T11:19:11Z

Shepplestone:

Van Hoove Singularities are divergences in the Density of states (that tend to infinity). i.e. <math>G(E)=A/((E-E_0)^n)</math> as the energy tends to <math>E_0</math>.

Typically, they require the group velocity of the particle goes to zero.

It can be viewed as coming from the DOS

<math>g(E)dE=dN= </math>
<math>G(E) dE/dk dk = dN</math>

So
<math>G(E)=\frac{dN/dK} {dE/dK}</math>

Note, this should be done in 3D form with <math>\nabla</math> notation, but this is the simple version for easy learning.

A full version is presented on Wikipedia.

Van Hove singularities

2025-10-08T11:18:59Z

Shepplestone: Created page with "Van Hoove Singularities are divergences in the Density of states (that tend to infinity). i.e. <math>G(E)=A/((E-E_0)^n)</math> as the energy tends to <math>E_0</math>. Typ..."

Van Hoove Singularities are divergences in the Density of states (that tend to infinity). i.e. <math>G(E)=A/((E-E_0)^n)</math> as the energy tends to <math>E_0</math>.

Typically, they require the group velocity of the particle goes to zero.

It can be viewed as coming from the DOS

<math>g(E)dE=dN= </math>
<math>G(E) dE/dk dk = dN</math>

So
<math>G(E)=\frac{dN/dK} {dE/dK}<\math>

Note, this should be done in 3D form with <math>\nabla</math> notation, but this is the simple version for easy learning.

A full version is presented on Wikipedia.

HRGResearch

2025-10-08T11:11:01Z

Shepplestone:

Here we list a series of research topics and our brief discussion of the physics and mechanisms behind them.

Density Functional Theory

[[Colossal permittivity]]

[[Transition Metal Dichalogenides]]

[[Band alignment]]

[[Van Hoove singularities]]

[[Materials databases]]

[[Research Article summaries]]

Link to departmental info etc

2025-07-21T08:30:24Z

Shepplestone: Created page with "This page contains non-group related information that is hosted here in an easy to access format. Placements Sustainability Researchers in Physics"

This page contains non-group related information that is hosted here in an easy to access format.

[[Placements]]

[[Sustainability Researchers in Physics]]

HRGHowto

2025-07-21T08:29:37Z

Shepplestone:

This page will list a set of how-to tutorials made by the ARTEMIS research group. These tutorials hope to cover a wide range of theoretical (computational and analytical) and software-based areas.

== Theory ==

===DFT===

[[How to calculate work function, electron affinity and Schottky barriers]]

[[How to calculate Gibbs free energy from phonon frequencies]]

[[How to calculate the formation energy of various systems]]

[[How to calculate the Fermi energy for a simple metal, given a charge density]]

[[How to calculate the NEB diffusion barrier]]

[[How to calculate the dielectric constant in VASP]]

[[How to calculate the energy correction for charged defects]]

==Other Theory==

[[How to calculate heat flow]]

[[How to fit a potential using GULP and LAMMPS]]

== Software ==
 
[[Jmol to display vibrational modes]]

 
[[Git repository management]]

 
[[Quantum Espresso]]

[[Fortran quick tips and version tricks]]

[[Link to departmental info etc]]

Materials databases

2025-05-15T13:13:44Z

Shepplestone:

==Direct data==

Materials Project [https://next-gen.materialsproject.org/]

Open Materials Database [https://openmaterialsdb.se/]

Alexandria [https://alexandria.icams.rub.de/]

==Other sources==

Matbench data archives[https://matbench-discovery.materialsproject.org/data]

Materials databases

2025-05-15T13:02:28Z

Shepplestone:

==Direct data==

Materials Project [https://next-gen.materialsproject.org/]

Alexandria [https://alexandria.icams.rub.de/]

==Other sources==

Matbench data archives[https://matbench-discovery.materialsproject.org/data]

Materials databases

2025-05-15T13:02:07Z

Shepplestone:

==Direct data==

Materials Project [Materials project|https://next-gen.materialsproject.org/]

Alexandria [Alexandria|https://alexandria.icams.rub.de/]

==Other sources==

Matbench data archives[https://matbench-discovery.materialsproject.org/data]

Materials databases

2025-05-15T12:56:42Z

Shepplestone: Created page with "Materials Project [Materials project|https://next-gen.materialsproject.org/] Alexandria [Alexandria|https://alexandria.icams.rub.de/]"

Materials Project [Materials project|https://next-gen.materialsproject.org/]

Alexandria [Alexandria|https://alexandria.icams.rub.de/]

HRGResearch

2025-05-15T12:53:33Z

Shepplestone:

Here we list a series of research topics and our brief discussion of the physics and mechanisms behind them.

Density Functional Theory

[[Colossal permittivity]]

[[Transition Metal Dichalogenides]]

[[Band alignment]]

[[Materials databases]]

[[Research Article summaries]]

ARTEMIS CODE

2024-10-31T13:18:38Z

Shepplestone:

''Ab Initio'' Restructuring Tool Enabling Modelling of Interface Structures (ARTEMIS) is an in-house software developed to generate interfaces between any two given material VASP POSCAR structure files.

Further documentation of the code can be found in the [[ARTEMIS_MANUAL|Manual]].

The ARTEMIS code has a series of commands that one sets in the [[Input file]]. You can read the list [[Input file|Here]]

To run artemis in a terminal type: artemis -f <input>.in

The [[ARTEMIS_WISHLIST|wish list]] of features for a later version.

How to calculate the energy correction for charged defects

2024-02-21T09:22:23Z

Shepplestone: Created page with "You read an article on how to calculate the energy of charged defects."

You read an article on how to calculate the energy of charged defects.

HRGHowto

2024-02-21T09:10:57Z

Shepplestone:

HRGMembers

2023-12-19T16:44:44Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Baker.jpg]]

File:Baker.jpg

2023-12-19T16:43:32Z

Shepplestone: Shepplestone uploaded a new version of File:Baker.jpg

HRGMembers

2023-12-19T16:42:24Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Https---artemis-materials.co.uk-GroupImages-EdBaker.jpg]]

HRGMembers

2023-12-19T16:41:55Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Baker.jpg|200px]]

HRGMembers

2023-12-19T16:41:34Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Baker.jpg|200px]]

HRGMembers

2023-12-19T16:41:02Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Baker.jpg]|200px]

HRGMembers

2023-12-19T16:40:45Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Baker.jpg]]

HRGMembers

2023-12-19T16:39:45Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:http://www.artemis-materials.co.uk/HRG/images/b/b9/Baker.jpg]]

HRGMembers

2023-12-19T16:39:24Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[http://www.artemis-materials.co.uk/HRG/images/b/b9/Baker.jpg]]

File:Baker.jpg

2023-12-19T16:38:31Z

Shepplestone:

File:Https---artemis-materials.co.uk-GroupImages-EdBaker.jpg

2023-12-19T16:36:51Z

Shepplestone:

HRGMembers

2023-12-19T16:34:29Z

Shepplestone:

The Hepplestone Research Group consists of

* [[user:Shepplestone|Steven Hepplestone]] - Group Leader.

* [[user:NTaylor| Ned Taylor]] - Postdoctoral Research Fellow.

*[[user:HMclean| Harry Mclean]] - PhD Student.

*Shane Davies- PhD Student.

*Will Borrows- PhD Student.

Former members:

*Francis Davies - PhD Student. Gained PhD 2021

*[[user:cjp225| Conor Price]] - PhD Student. Gained PhD 2023

*Joe Pitfield - PhD Student. Gained PhD 2023

*Edward Baker - PhD Student. Gained PhD 2023

*Mike Morgan - MRes Student. Gained MRes 2023

*[[user:thc208| Edmund Chan]] - PhD Student. Gained PhD 2022.

[[File:Https---artemis-materials.co.uk-GroupImages-Frank.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Ned.jpg]]

[[file:Https---artemis-materials.co.uk-GroupImages-Quinton.jpg]]

[[file:Pitifield.jpeg]]

[[file:Https---artemis-materials.co.uk-GroupImages-EdBaker.jpg]]

-ftree-parallelize-loops=NPROC

2023-11-24T09:32:40Z

Shepplestone: Created page with "-ftree-parallelize-loops=~NPROC This is a precompilation flag for fortran that tells the compiler to make your loops parrallelize over this many processors locally. NOTE unl..."

-ftree-parallelize-loops=~NPROC

This is a precompilation flag for fortran that tells the compiler to make your loops parrallelize over this many processors locally.

NOTE unless you are using the [[How to do simple parallelise loops on single node machines - concurrent|concurrent]] command, this can result potentially in some do loops breaking. (SPH - testing pending)

Fortran quick tips and version tricks

2023-11-24T09:30:07Z

Shepplestone:

Here are a series of "advanced" fortran calls that are useful for programming. Where possible, we have noted the compiler version in the code so you can be sure of backward compatibility (or not).

[[How to include different bits of code at the compilation step - #ifdef]]

[[how to do simple parallelise loops on single node machines - concurrent]]

[[-ftree-parallelize-loops=NPROC|Parallelizing on a single node]]

How to do simple parallelise loops on single node machines - concurrent

2023-11-24T09:29:42Z

Shepplestone:

In fortran 2008 and onwards, we have a new command

do concurrent(i:10:1)

replaces

do i=1,n,1

Do concurrent behaves as a normal do,. It enforces use of parrallelizable code so that -ftree-parallelize-loops=~NPROC can be called on compilation without problem.

[[-ftree-parallelize-loops=NPROC]]

How to do simple parallelise loops on single node machines - concurrent

2023-11-24T09:28:46Z

Shepplestone:

Fortran quick tips and version tricks

2023-11-24T09:28:21Z

Shepplestone:

Fortran quick tips and version tricks

2023-11-24T09:28:02Z

Shepplestone:

Here are a series of "advanced" fortran calls that are useful for programming. Where possible, we have noted the compiler version in the code so you can be sure of backward compatibility (or not).

[[How to include different bits of code at the compilation step - #ifdef]]

[[how to do simple parallelise loops on single node machines - concurrent]]

[[Parallelizing on a single node|-ftree-parallelize-loops=~NPROC]]

How to do simple parallelise loops on single node machines - concurrent

2023-11-24T09:26:47Z

Shepplestone: Created page with "In fortran 2008 and onwards, we have a new command do concurrent(i:10:1) replaces do i=1,n,1 Do concurrent behaves as a normal do,. It enforces use of parralleliz..."

In fortran 2008 and onwards, we have a new command

do concurrent(i:10:1)

replaces

do i=1,n,1

Do concurrent behaves as a normal do,. It enforces use of parrallelizable code so that -ftree-parallellize-loops=~NPROC can be called on compilation without problem.

[[-ftree-parallellize-loops=~NPROC]]

How to include different bits of code at the compilation step -

2023-11-24T09:21:19Z

Shepplestone: Created page with "When compiling code, sometimes you don't want specific bits in the code due to it being tied to either a compiler version or a computational library (probably lapack). #ifdef..."

When compiling code, sometimes you don't want specific bits in the code due to it being tied to either a compiler version or a computational library (probably lapack). #ifdef allows us to do this.

#ifdef name
COMMANDS
#endif

When compiling, the COMMAND code will only compile if you use the compilation flag.

An easy example for most compilers is

export name='TEST'
ifort -cpp main.f90

The export creates an environment with the "name" variable now existing/defined. (SPH - this needs more testing to confirm it works)

Better usage is to tie it to the compiler:

#if defined(GFORTRAN)
#endif

or

#ifdef __GNUCC__
#endif

Fortran quick tips and version tricks

2023-11-24T09:11:41Z

Shepplestone: Created page with "Here are a series of "advanced" fortran calls that are useful for programming. Where possible, we have noted the compiler version in the code so you can be sure of backward c..."

HRGHowto

2023-11-24T09:08:45Z

Shepplestone:

This page will list a set of how-to tutorials made by the ARTEMIS research group. These tutorials hope to cover a wide range of theoretical (computational and analytical) and software-based areas.

== Theory ==

===DFT===

[[How to calculate work function, electron affinity and Schottky barriers]]

[[How to calculate Gibbs free energy from phonon frequencies]]

[[How to calculate the formation energy of various systems]]

[[How to calculate the Fermi energy for a simple metal, given a charge density]]

[[How to calculate the NEB diffusion barrier]]

[[How to calculate the dielectric constant in VASP]]

==Other Theory==

[[How to calculate heat flow]]

[[How to fit a potential using GULP and LAMMPS]]

== Software ==
 
[[Jmol to display vibrational modes]]

 
[[Git repository management]]

 
[[Quantum Espresso]]

[[Fortran quick tips and version tricks]]

How to calculate the dielectric constant in VASP

2023-11-15T10:05:43Z

Shepplestone:

To calculate the dielectric constant in VASP, add the following to your INCAR after relaxing the structure to phonon accuracy.

LEPSILON=.TRUE.

LPEAD=.TRUE.

IBRION=8

LRPA=.FALSE.

LRPA is by default set to false. The following is the description on the VASP WIKI:

For LRPA=.TRUE. local field effects are included on the Hartree level only. This means that cell periodic microscopic changes of the local potential related to the change of the Hartree potential are included.

For LRPA=.FALSE. changes of the Hartree and the exchange correlation potential are included. This usually increases the dielectric constants. The final values for the dielectric tensor can be found in the OUTCAR file after the lines.

How to calculate the dielectric constant in VASP

2023-11-15T10:05:24Z

Shepplestone:

To calculate the dielectric constant in VASP, add the following to your INCAR after relaxing the structure to phonon accuracy.

LEPSILON=.TRUE.

LPEAD=.TRUE.

IBRION=8

'#LRPA=.TRUE.

LRPA is by default set to false. The following is the description on the VASP WIKI:

For LRPA=.TRUE. local field effects are included on the Hartree level only. This means that cell periodic microscopic changes of the local potential related to the change of the Hartree potential are included.

For LRPA=.FALSE. changes of the Hartree and the exchange correlation potential are included. This usually increases the dielectric constants. The final values for the dielectric tensor can be found in the OUTCAR file after the lines.

How to calculate the dielectric constant in VASP

2023-11-15T10:05:10Z

Shepplestone: Created page with "To calculate the dielectric constant in VASP, add the following to your INCAR after relaxing the structure to phonon accuracy. LEPSILON=.TRUE. LPEAD=.TRUE. IBRION=8 #LRPA..."

To calculate the dielectric constant in VASP, add the following to your INCAR after relaxing the structure to phonon accuracy.

LEPSILON=.TRUE.

LPEAD=.TRUE.

IBRION=8

#LRPA=.TRUE.

LRPA is by default set to false. The following is the description on the VASP WIKI:

For LRPA=.TRUE. local field effects are included on the Hartree level only. This means that cell periodic microscopic changes of the local potential related to the change of the Hartree potential are included.

For LRPA=.FALSE. changes of the Hartree and the exchange correlation potential are included. This usually increases the dielectric constants. The final values for the dielectric tensor can be found in the OUTCAR file after the lines.

HRGHowto

2023-11-15T10:01:57Z

Shepplestone:

This page will list a set of how-to tutorials made by the ARTEMIS research group. These tutorials hope to cover a wide range of theoretical (computational and analytical) and software-based areas.

== Theory ==

===DFT===

[[How to calculate work function, electron affinity and Schottky barriers]]

[[How to calculate Gibbs free energy from phonon frequencies]]

[[How to calculate the formation energy of various systems]]

[[How to calculate the Fermi energy for a simple metal, given a charge density]]

[[How to calculate the NEB diffusion barrier]]

[[How to calculate the dielectric constant in VASP]]

==Other Theory==

[[How to calculate heat flow]]

[[How to fit a potential using GULP and LAMMPS]]

== Software ==
 
[[Jmol to display vibrational modes]]

 
[[Git repository management]]

 
[[Quantum Espresso]]

How to calculate the NEB diffusion barrier

2023-11-03T13:06:07Z

Shepplestone:

This is a rudimentary guide for NEB.

Step 1: Generate start and end state POSCARS

Step 2: Decide how many in between images you wish (X)

Step 3: Copy into Directory '00' and '0X' the start and end structures.

Step 4: In the base directory we place KPOINTS, POTCAR and INCAR

Step 5: In the incar we add the following block.

IMAGES = X

SPRING = -5

IBRION = 2

NSW = 50

ALGO = N

POTIM = 1.0

EDIFF = 1e-6

Step 6: In the intermediate directories, create image structures with the moving ion equally spaced.
Step 6A: This can be done using the interpolatePOSCAR python script available here [https://github.com/kyphd/interpolatePOSCAR|https://github.com/kyphd/interpolatePOSCAR]

Step 7: Run vasp with X times the number of processors required to do the single scf.