developers:pseudos
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developers:pseudos [2015/02/25 14:28] – Matteo Giantomassi | developers:pseudos [2017/08/10 11:27] (current) – Xavier Gonze | ||
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- | Description of the pseudopotential file format | + | ====== File format |
- | - [[developers: | + | The pseudopotential files consist of a number of header lines, followed by the data on a radial grid. |
- | | + | 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 may look like the following 10 lines: | ||
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+ | Si Fri Oct 08 11:18:59 1993 | ||
+ | 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 in the following pages: | ||
+ | * [[developers: | ||
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developers/pseudos.1424870903.txt.gz · Last modified: 2015/02/25 14:28 by Matteo Giantomassi