Insert files

[sanaz.a...@gmail.com]

Hi dear Mit

Thanks a lot for your perfect article.

I did all the steps according to the user guide. Now I want to calculate correction term for my structure.(3D GaAs)

Can you help me which files of my structure should I put in which folders?

This has confused me a lot.

For example, when I get  Elat,  should I not put any of my structure files in any folder? Can I just change the input parameter?

Best regards,

Sanaz

[Brian Leininger]

Sanaz,

From my understanding and tests, your actual structure files are not needed. Rather,

For the Modeling:

The only structure information you need in the 'in' file is the lattice parameters (cell dimensions), defect location (in crystal/fractional coord.), and charge of defect.

This outputs: V_r.npy (needed for deltaV_q/0 potential alignment, in_dV_mD)

For deltaV_0/p and deltaV_q/0 you need the path to:

V_p.cube/xsf

V_0.cube/xsf

V_q.cube/xsf

V_r.npy

The paths can be written in:

in_dV_0p

in_dV_mD

---------------------------------------

For example (in_dV_0p):

&dV_0p

file_type = cube 

file_pristine = /home/BrianL/CoFFEE_1.1/GaAs/222/sgp/V_p.cube 

file_neutral = /home/BrianL/CoFFEE_1.1/GaAs/222/sgp/V_0.cube 

charge = -3

plt_dir = a1 

factor = Ryd

/

-----------------------------------------------------------------------------------------------------------------------

Mit,

Feel free to correct and/or add to anything that I may have missed.

Brian Leininger

[sanaz.a...@gmail.com]

Thank you so much Brian.

you mentioned " defect location". Where is this term? In which file?

I need this term for calculate Elatt?