developers:pseudos
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developers:pseudos [2017/08/10 11:16] – Xavier Gonze | developers:pseudos [2017/08/10 11:26] – Xavier Gonze | ||
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- | The psp files consist of a number of header lines followed by the data on a radial grid. | + | The pseudopotential |
- | The three first lines of the header | + | The three first lines of the header |
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14.00000 | 14.00000 | ||
1 1 2 2 2001 .00050 | 1 1 2 2 2001 .00050 | ||
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- | Meaning : | ||
- | | + | 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 | 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) | electrons which would otherwise be unbound in lda (usually 0.000) | ||
At this point, differences might appear in the different file formats, that are described hereafter. | At this point, differences might appear in the different file formats, that are described hereafter. | ||
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- | - [[developers: | + | |
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developers/pseudos.txt · Last modified: 2024/09/02 16:18 by Maryam Azizi