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1 vote

Supercell Elastic Constant

In the undoped case, when considering a cubic crystal structure and using a tetragonal supercell not changes point symmetry, Hence number of independent elastic constants remains three. If you rotate ...
Pranav kumar's user avatar
  • 3,959
3 votes
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Kpt boundaries for cubic supercell

Ciao Marco! Once you make the supercell the reciprocal lattice vectors are divided by 2 (or whatever factor) automatically. The kptbounds are in reduced coordinates so no need to change the bound. ...
matthieu verstraete's user avatar
3 votes

Errors in CASTEP supercell geometry optimization

The error message says that the computer did not have enough memory to perform the calculation (line 2 of the log you photographed). You don't give any details about your calculation, but in general ...
Phil Hasnip's user avatar
  • 7,012

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