Orbital Density

Thorren Kirschbaum

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Jan 21, 2022, 3:40:53 AM1/21/22

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Hi everyone,

I want to calculate the center of an orbital from a CP2K calculation. How exactly the "center of an orbital" is defined is to some extent arbitrary, e.g., it could be the point in space of maximum density or a wannier funciton center or any other definition that makes sense. Is there a straightforward way to calculate such a property, either within CP2K or with a suitable post-processing tool?

Thanks in advance and best

Thorren

Thorren Kirschbaum

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Jan 21, 2022, 5:16:16 AM1/21/22

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The orbitals I am interested in have either s- or p-AO-shape. I may want to distinguish between these two different orbital shapes before calculating an "orbital center". Therefore, getting the orbital densities on a grid would seem to be most beneficial to me - (how) is this possible?

Best

Thorren

Thomas Kühne

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Jan 21, 2022, 7:19:38 AM1/21/22

to 'Dorothea Golze' via cp2k

Dear Thorren,

you can directly calculate the Wannier centers and it’s associated centers within CP2K via: CP2K_INPUT / FORCE_EVAL / DFT / LOCALIZE

Greetings,

Thomas

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Thorren Kirschbaum

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Jan 21, 2022, 10:25:20 AM1/21/22

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When calculating the wannier function centers I get an xyz file containing their coordinates and another value in a fourth coulumn. What is this value?

Thorren Kirschbaum

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Jan 21, 2022, 11:39:03 AM1/21/22

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Also, I have an input in which the atoms are all located in a cubic cell, with periodic boundary conditions in all three dimensions. The Wannier funciton centers are then placed outside my cell. Can I just move them inside the cell by adding/subtracting the lattice constant / can they also be regarded to be periodic?

Many thanks in advance and best

Thorren

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Sam Broderick

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Feb 23, 2022, 9:23:26 AM2/23/22

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Hi Thorren

'IONS+CENTERS' it defaults to .FALSE. If using the keyword alone, 'IONS+CENTERS' defaults to .TRUE. and only outputs three columns using the TRAVIS example.