developers:pseudos
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- | Description of the pseudopotential file format for Norm-Conserving Pseudopotentials | + | ====== File format for Norm-Conserving Pseudopotentials |
- | | + | The pseudopotential files consist of a number of header lines, followed by the data on a radial grid. |
- | - [[developers: | + | The three first lines of the header have the same format and meaning for all norm-conserving pseudopotential files that can be read by ABINIT. They are : |
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+ | The data may be located anywhere on the line as long as it is provided | ||
+ | in the order indicated (it is read with free format). | ||
+ | In the case of Si with lmax=2, the header | ||
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+ | 14.00000 | ||
+ | 1 1 2 2 2001 .00050 | ||
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+ | The first line is free, and might contain information useful for the pseudopotential generator only. | ||
+ | In the present case, it means that this silicon pseudopotential was created in 1993. | ||
+ | The next two lines are important for ABINIT, with the following meaning: | ||
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+ | is defined, which is also used for the local potential | ||
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+ | electrons which would otherwise be unbound in lda (usually 0.000) | ||
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+ | At this point, differences might appear in the different file formats, that are described hereafter. | ||
+ | * [[developers: | ||
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developers/pseudos.txt · Last modified: 2017/08/10 11:27 by Xavier Gonze