package:faq
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By providing the full wave functions and densities, the PAW method provides quantities such as electric field gradients | By providing the full wave functions and densities, the PAW method provides quantities such as electric field gradients | ||
or hyperfine parameters directly. In contrast the full density needs to be reconstructed in the pseudopotential approach. | or hyperfine parameters directly. In contrast the full density needs to be reconstructed in the pseudopotential approach. | ||
- | The PAW method uses extensively the numerical methodology developed for the pseudopotential approach and for the LMTO method. This results in fast algorithms, and a close similarity between those methods. | + | The PAW method uses extensively the numerical methodology developed for the pseudopotential approach and for the LMTO method. This results in fast algorithms, and a close similarity between those methods. |
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+ | ==== I obtain negative occupations. Is that wrong? ==== | ||
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+ | No. This occurs normally for the tetrahedron method using the corrections from [[https:// | ||
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package/faq.1648817916.txt.gz · Last modified: 2022/04/01 12:58 by pbloechl