How to Plot Pseudopotentials from Different Sources?

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In summary: Hope that helps.In summary, the conversation is about plotting pseudopotentials, with one person asking for guidance on how to do it and another providing information on how pseudopotentials are organized and suggesting checking the documentation of the program used to create them.
  • #1
saray1360
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Hi,

I have some generated pseudopotentials, which I have taken them from different sources, one of them octopus.

I need to plot the pseudos, can anyone let me know how to do it?

Regards,
Sara
 
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  • #2
saray1360 said:
Hi,

I have some generated pseudopotentials, which I have taken them from different sources, one of them octopus.

I need to plot the pseudos, can anyone let me know how to do it?

Regards,
Sara

I think that usually there are a few different potentials (for different ell values) in the pseudopotential file. There is also usually a header that gives info about the pseduopotential and (I think) the radial grid.

So, following the header there will be a bunch of numbers (for example, in the pseudopot files I've seen they are organized as 2001 numbers in groups of three on 667 different lines or something). These numbers are the values of the first pseudopotential for the first value of ell at the radial grid points r(1) through r(2001), where r(i) is the radial grid. So, you can plot r(i) versus V(i) for the first ell, then the second, then the third, etc.

the numbers giving the value for the next ell of the pseudopot usually follow right after the last after a line break and a note indicating the value of ell.
 
  • #3
Hello olgranpappy,

Thank you for replying. But, as I am far from good knowledge of pseudos, I enclose a header of a pseudo, could you let me know, which parts are to be noticed as r?

Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
30.00000 12.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1.15218502894270 6.10618224848563 8.15048456897772 rchrg,fchrg,qchrg
0 =l for Troullier-Martins pseudopotential
 
  • #4
saray1360 said:
Hello olgranpappy,

Thank you for replying. But, as I am far from good knowledge of pseudos, I enclose a header of a pseudo, could you let me know, which parts are to be noticed as r?

Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
30.00000 12.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1.15218502894270 6.10618224848563 8.15048456897772 rchrg,fchrg,qchrg
0 =l for Troullier-Martins pseudopotential

Sorry, I'm not sure. The information about the grid might not be in the header. You should look in the documentation of the program used to create the pseudopotential. For example, the code OPIUM can be used to create pseudopotentials and the documentation

http://opium.sourceforge.net/guide.html

contains information about the r-grid in the [GRID] section.
 

1. What is a pseudopotential?

A pseudopotential is a mathematical representation of the electron-ion interaction in a solid. It is used in electronic structure calculations to simplify the computational cost by replacing the core electrons with a single effective potential.

2. How is a pseudopotential generated?

Pseudopotentials are generated using a variety of methods, such as density functional theory (DFT), Hartree-Fock theory, and empirical potentials. These methods aim to reproduce the electronic structure of the system while reducing the computational cost.

3. What is the purpose of plotting pseudopotential?

Plotting the pseudopotential allows for a visual representation of the electron-ion interaction in a solid. This can aid in understanding the behavior of electrons in a material and can also be used to optimize the pseudopotential for specific properties or applications.

4. How is a pseudopotential used in electronic structure calculations?

In electronic structure calculations, the pseudopotential is used to replace the core electrons with a single effective potential in order to reduce the computational cost. This allows for larger systems to be studied and for calculations to be completed more efficiently.

5. What are the limitations of using pseudopotentials?

Although pseudopotentials can greatly reduce the computational cost of electronic structure calculations, they also introduce some limitations. These include the inability to accurately describe the behavior of electrons near the core, the effects of spin-orbit coupling, and the treatment of highly correlated systems.

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