From owner-chemistry@ccl.net Mon Aug 19 05:54:00 2013 From: "fatima serag fatimaserag/a\hotmail.com" To: CCL Subject: CCL: CASTEP calculations Message-Id: <-49092-130819055109-17822-2X83GAVIEedvRl+Xn+blrQ/a\server.ccl.net> X-Original-From: "fatima serag" Date: Mon, 19 Aug 2013 05:51:07 -0400 Sent to CCL by: "fatima serag" [fatimaserag{:}hotmail.com] Dear Colleauges of CCL using the material studio(CASTEP module) to conduct some calculations, and I asked for a help such as a paid work shop or a Traning course to understand how to apply the below points: From a crystal parameters calculations how can I obtain the material properties of this crystal such as the band gap.? How to make a doping using the material studio? How to obtain the optical properties such as reflectivity, conductivity, dielectric constant etc What are the primitive cell, super cell etc.. many thanks to receive from you soon....... Fatima fatimaserag||hotmail.com From owner-chemistry@ccl.net Mon Aug 19 08:43:01 2013 From: "Ichraf Oueslati ichraf.oueslati{=}obspm.fr" To: CCL Subject: CCL:G: CVT/SCT polyrate2010-A Message-Id: <-49093-130819083757-32019-DY2bnF3EoG8bQWrg9axcNg#server.ccl.net> X-Original-From: "Ichraf Oueslati" Date: Mon, 19 Aug 2013 08:37:56 -0400 Sent to CCL by: "Ichraf Oueslati" [ichraf.oueslati*o*obspm.fr] Dear CCL users, I'm trying to calculate rate constants using canonical variational theory (CVT) with semi-classical tunneling SCT (small curvature tunneling) with polyrate software 2010-A. I have already all needed files : - The potential and the force constants (Hessian matrix) along the minimum energy path, - The gradient, the eigenvector and the frequencies of the generalized transition state. The electronic structure information was generated with Gaussian09. Does anyone know how to calculate the rate constants (CVT/SCT) without using Gaussrate (the interface to Gaussian based on Polyarte 2010-A) ? How can I use those file as input ? Could someone give me an example ? Thanking in advances. Ichraf Oueslati From owner-chemistry@ccl.net Mon Aug 19 18:55:00 2013 From: "Phil Hasnip phil.hasnip{}york.ac.uk" To: CCL Subject: CCL: CASTEP calculations Message-Id: <-49094-130819183219-22746-LT+Jd5m5kGSRrjTm0A0feg[*]server.ccl.net> X-Original-From: Phil Hasnip Content-Type: multipart/alternative; boundary=047d7bd76bb4f4d06304e454825e Date: Mon, 19 Aug 2013 23:32:12 +0100 MIME-Version: 1.0 Sent to CCL by: Phil Hasnip [phil.hasnip(~)york.ac.uk] --047d7bd76bb4f4d06304e454825e Content-Type: text/plain; charset=ISO-8859-1 Dear Fatima, Unfortunately you've just missed this year's Castep academic training workshop but in general if you've paid for Accelrys support then you should be able to get help either directly from them or the community fora. The "help" documentation for Castep with Materials Studio isn't too bad either in my experience, it's also fully searchable. In general Castep help and tutorials can be obtained from the webpage ( www.castep.org) and there's also the academic Castep support email list ( https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=CASTEP) but be warned that this is for Castep only not Materials Studio, so questions on the Materials Studio interface will not usually be answered - Accelrys are paid to provide this help! You can also get Castep to give rudimentary help if you run it from the command-line: > castep.exe -help where is a Castep parameter or cell keyword will cause Castep to tell you about . If you can't remember what the keyword is, just search for a relevant bit of text, for example > castep.exe -help search optics would get Castep to give you the name of all keywords with "optics" in their name or brief description. I don't know Materials Studio very well, but I'll answer your questions as best I can: - From a crystal parameters calculations how can I obtain the material properties of this crystal such as the band gap.? You need to run a band-structure or density-of-states (DOS) calculation -- > from memory I think these are found on the Properties tab -- then plot ("View") the result to see the band gap. Make sure you do this calculation as a continuation of your crystal geometry optimisation calculation to ensure Castep picks up the optimised lattice constants. - How to make a doping using the material studio? Select the atom you want to change, then modify its element type either > from the drop-down menus or (possibly) by editing the appropriate value in Properties Explorer. Alternatively just delete it and add the one you want at the same location. - How to obtain the optical properties such as reflectivity, conductivity, dielectric constant etc I'm pretty sure these are accessible directly from the Properties tab. You need to run an Optics calculation. - What are the primitive cell, super cell etc. The primitive cell is the smallest possible repeat unit. For example for a diamond structure the primitive unit cell contains 2 atoms, with cell angles of 60 degrees. The primitive cell is often not the conventional unit cell, e.g. the conventional diamond unit cell contains 8 atoms and is cubic. A supercell is just a simulation cell comprised of multiple unit cells. For example if you're using the 8-atom conventional diamond cell, a 2x2x2 supercell would be twice as big in each dimension and contain 2x2x2x8 = 64 atoms. Hope that helps, Phil Hasnip (Castep developer) On 19 August 2013 10:51, fatima serag fatimaserag/ahotmail.com < owner-chemistry%a%ccl.net> wrote: > > Sent to CCL by: "fatima serag" [fatimaserag{:}hotmail.com] > Dear Colleauges of CCL > using the material studio(CASTEP module) to conduct some calculations, and > I asked for a help such as a paid work shop or a Traning course to > understand how to apply the below points: > From a crystal parameters calculations how can I obtain the > material properties of this crystal such as the band gap.? > How to make a doping using the material studio? > How to obtain the optical properties such as reflectivity, > conductivity, dielectric constant etc > What are the primitive cell, super cell etc.. > many thanks to receive from you soon....... Fatima > > fatimaserag(a)hotmail.com> > > -- ----------------------------------------------------------------------------- Dr Phil Hasnip Email: phil.hasnip%a%york.ac.uk Dept of Physics University of York Tel: +44 (0)1904 324624 York YO10 5DD --047d7bd76bb4f4d06304e454825e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Fatima,

Unfortunately you've j= ust missed this year's Castep academic training workshop but in general= if you've paid for Accelrys support then you should be able to get hel= p either directly from them or the community fora. The "help" doc= umentation for Castep with Materials Studio isn't too bad either in my = experience, it's also fully searchable.

In general Castep help and tutorials can be obtained fr= om the webpage (www.castep.org) and t= here's also the academic Castep support email list (https://www.jiscmail.ac.uk= /cgi-bin/webadmin?A0=3DCASTEP)=A0but be warned that this is for Castep = only not Materials Studio, so questions on the Materials Studio interface w= ill not usually be answered - Accelrys are paid to provide this help!=A0

You can also get Castep to give rudimentary help if you= run it from the command-line:

> castep.exe -he= lp <keyword>

where <keyword> is a Cast= ep parameter or cell keyword will cause Castep to tell you about <keywor= d>. If you can't remember what the keyword is, just search for a rel= evant bit of text, for example

> castep.exe -help search optics

=
would get Castep to give you the name of all keywords with= "optics" in their name or brief description.

I don't know Materials Studio very well, but I'll answer your = questions as best I can:

- From a crystal parameters calculations= how can I obtain the material properties of this crystal such as the band = gap.?

You need to run a band-structure or density-of-states (= DOS) calculation -- from memory I think these are found on the Properties t= ab -- then plot ("View") the result to see the band gap. Make sur= e you do this calculation as a continuation of your crystal geometry optimi= sation calculation to ensure Castep picks up the optimised lattice constant= s.

- How to make a doping usi= ng the material studio?

Select the atom you= want to change, then modify its element type either from the drop-down men= us or (possibly) by editing the appropriate value in Properties Explorer. A= lternatively just delete it and add the one you want at the same location.<= /div>

- H= ow to obtain the optical properties such as reflectivity, conductivity, die= lectric constant etc

I'm pretty sure these are accessible directly from th= e Properties tab. You need to run an Optics calculation.
<= span style=3D"font-family:arial,sans-serif;font-size:13px">
-=A0<= span style=3D"font-family:arial,sans-serif;font-size:13px">What are the pri= mitive cell, super cell etc.

The primitive cell is th= e smallest possible repeat unit. For example for a diamond structure the pr= imitive unit cell contains 2 atoms, with cell angles of 60 degrees. The pri= mitive cell is often not the conventional unit cell, e.g. the conventional = diamond unit cell contains 8 atoms and is cubic.

A supercell is just a simulation cell comprised of multip= le unit cells. For example if you're using the 8-atom conventional diam= ond cell, a 2x2x2 supercell would be twice as big in each dimension and con= tain 2x2x2x8 =3D 64 atoms.=A0

Hope that helps,

Phil Hasni= p
(Castep developer)
<= span style=3D"font-family:arial,sans-serif;font-size:13px">


On 19 = August 2013 10:51, fatima serag fatimaserag/ahotmail.com <owner-chemistry%a%ccl.net> wrote:

Sent to CCL by: "fatima =A0serag" [fatimaserag{:}hotmail.com]
Dear Colleauges of CCL
using the material studio(CASTEP module) to conduct some calculations, and = I asked for a help such as a paid work shop or a Traning course to understa= nd how to apply the below points:
=A0 =A0 =A0 =A0 From a crystal parameters calculations how can I obtain the= material properties of this crystal such as the band gap.?
=A0 =A0 =A0 =A0 How to make a doping using the material studio?
=A0 =A0 =A0 =A0 How to obtain the optical properties such as reflectivity, = conductivity, dielectric constant etc
=A0 =A0 =A0 =A0 What are the primitive cell, super cell etc..
many thanks to receive from you soon....... Fatima

fatimaserag(a)hotmail.com<= /a>



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--
------------= -----------------------------------------------------------------
Dr Phi= l Hasnip =A0 =A0 =A0 =A0 =A0 =A0Email: phil.hasnip%a%york.ac.uk
Dept of Physics
University of York =A0 =A0 =A0 =A0Tel: =A0+44 (0)1904 32= 4624
York YO10 5DD
--047d7bd76bb4f4d06304e454825e--