Hi all,
I am trying to perform some ab inito DFT calculations using cp2k code.
I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell without losing symmetry. I tried using Niggli reduced cell in VESTA but could not see any difference in the number of atoms.
I also tried deleting some atoms manually beyond 100 plane but still the total number of atoms remain the same. Please refer to the number of atoms = 120 in all the screenshots attached below.
Can somebody throw light on how to reduce the unit cell geometry for DFT calculations?
Dear V. Gayathri Devi
Here, i am attaching some pictures that how to remove the extra atoms in VESTA.
please see and save the file as save as in .cif format and then open this in the GDIS software to visualize and save further in another formate like .fdf and all other as per your need. i have also attached a test file of cif i.e. test.cif.
Anjna Devi thank you. But the option "do not search atoms beyond boundary" will only delete the bonds that are outside the unit cell. I actually want to reduce the number of atoms in the unit cell by may be slicing it into along a plane to reduce the computational intensiveness in DFT. Please refer to my screenshots in the OP
Dear V. Gayathri Devi if you are not able to delet the atoms, you can open this cif file in the GDIS software, where you can delete as per your need.
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