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I created a CIF file using the experimental data from literature . After doing a 'vc-relax' calculation do I have to change the lattice parameter, CELL_PARAMETERS and ATOMIC_POSITIONS in my input file, and use this new input file to calculate all the properties of the material?

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    $\begingroup$ You need to take relaxed output structure for future calculations. $\endgroup$ Feb 22, 2023 at 2:19
  • $\begingroup$ @Pranavkumar do you think you can expand that comment into a full answer? $\endgroup$ Oct 21, 2023 at 15:49

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The 'vc-relax' calculation aims to minimize the total energy of the system by adjusting the atomic positions and the cell shape, allowing the system to find a more stable configuration. The optimized lattice parameters obtained from the 'vc-relax' calculation represent the most energetically favorable configuration for the given material under the specific conditions of the calculation. Therefore, these optimized parameters should be used in subsequent calculations to determine various properties of the material accurately.

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