I don‘t understand your question. Possibilities I see

1) You are asking if you actually can run such a calculation. Yes, it should be possible. Did you try? If not, why not?

2) You are asking if you can do inside Material Studio. I don’t know, I don’t use Material Studio

3) You tried something and failed. Why don’t you tell us what did you try?

My suggestion is always to start with reading the manual.

I hope this helps,

Roberto

I use CASTEP code under Material studio, but there is no option to calculate the thermoelectric properties. For Wien2k, vasp, you can transfer some output files to Boltztrap and you obtain the thermoelctric properties of your compound....but between CASTEP and Boltztrap, there is no bridge....

Thank you....

This seems strange as I am confident BoltzTraP2 has a CASTEP loader. This indeed appears in the dft.py file of the BoltzTraP2 distribution

class CASTEPLoader:

"""Loader for CASTEP calculations."""

The original BoltzTraP might have not this loader. I am not sure if in that case you can generate the input files by yourself. I do believe however that there are already some script available on the web.

Regards,

Roberto

I think that there is a solution, by using python. I transform my output files from CASTEP which can be used by Boltztrap.

The problem is only the extension of the files used by Boltztrap.

In CASTEP within Materials Studio, its not possible. BoltzTrap is available for free. You would need to use Python to make all required input files by yourself (most of them are generated after optimization). It will be a bit messy but yes its possible.

In WIEN

Rachid Baghdad if you use python, then use BoltzTrap2 that has been rewritten in python and has an interface to CASTEP. You can probably control everything inside python (conversion, extrapolation and coefficients calculations).

I use BoltzTraP2 quite often with CASTEP, it reads CASTEP files natively. It doesn't matter whether you use the Materials Studio or academic CASTEP versions, they are the same source code and have the same inputs and outputs.

If you have the free academic CASTEP source code distribution, there's a tutorial in the academic CASTEP distribution in:

Utilities/Boltztrap/BoltzTraP2-tutorial/

If you prefer to use the original BoltzTraP then the simplest way is to use the

castep2boltz.py script, which is at:

https://github.com/ganphys/castep2boltz

or if you have the free CASTEP academic distribution it's in:

Utilities/Boltztrap/

(there are Python 2 and Python 3 variants, so make sure you use the appropriate one for your Python version.)

That same directory has a README.md explaining how to get everything running.

Thank you very much.

I use CASTEP whithin Material Studio. So I have some problems to use directly Boltztrap.

You have two options. 1) contact the Material Studio developer and ask for supporting BoltzTraP2. 2) install BoltzTraP2, install a shell in your environment, locate the CASTEP calculations and run btp2.

You can also try to specify what you did try to face the lack of connection between Material Studio and BoltzTraP2 and maybe there are other options? Sayin simply 'I have some problems' does not really help much.

Thank you very much.

I want to tray all the ways

Clearly the one via Material Studio might take a significant amout of time. However, I would be surprised if in the past nobody used BTP2 with Material Studio.

Yes, I don't found no one used Boltztrap within Material studio.

Yes, I don't found no one used Boltztrap within Material studio.

Rachid Baghdad I am confused.

If you can access your CASTEP output data, and you have some python lying around, using BoltzTrap2 to evaluate the transport coefficients should not be difficult. Notice that BTP2 is a distribution based on Python so you should be able to run it also in a Windows machine.

On the other hand, if you are working with BTP version 1.25, then a software to convert from CASTEP to its format has been pointed out.

I must try. Thanks again

Just to follow up on this, I'm almost certain that all you need is the ".bands" and ".castep" output files. You can either install and run BoltzTraP2 on the same server you're using for CASTEP, or you could copy these two CASTEP output files to another machine.

In fact you could just get Materials Studio to copy the CASTEP output to your Windows machine, but then you'd have to get Python and BoltzTraP2 running under Windows and I don't know how much experience you have with that.

Once you have your CASTEP output in a particular directory, you can run BoltzTraP2 to do the Fourier interpolation and then the property or transport calculations. There's quite a nice command-line tutorial here which I use:

https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial

or you can also run it in a jupyter notebook

https://boltztrap2y.readthedocs.io/en/latest/JupyterNotebook.html

One thing to be aware of is that BoltzTraP2 doesn't support multiple DFT calculations in the same directory, it just searches for the first file it recognises and uses that. This can be very confusing, but as long as you make a separate directory for every DFT calculation then it should be fine.

Thank you for all these responses.