D4: When I try to use a CRYSTAL input file containing a user-defined pseudopotential from the CASINO library, CRYSTAL09 stops with an error message: “ERROR **** PSINPU **** RADIAL POWER IN INPUT PSEUDO OUT OF RANGE”. Why?

According to CRYSTAL author Roberto Orlando:

There was a stupid restriction in the input for pseudopotentials that limited the maximum allowed angular quantum number to L=4, even if algorithms are general. Thus, we have extended it to L=5. Unfortunately, this implies the addition of one datum in the record below INPUT. This change is reported in the manual, but everybody using pseudopotentials now fails. Maybe we should change the error message …

There are clearly backwards compatible ways in which this could have been done but anyhow, the point is that from CRYSTAL09 onwards, all input decks constructed from pseudopotentials obtained from the CASINO pseudopotential library before Feb 2012 will fail.

The solution is to add an extra zero to end of the second line of each pseudopotential (effectively stating that your pseudo contains no g functions). Thus:

INPUT
1.000 8 8 8 0 0
51.12765602 1.00000000 -1
38.05848906 -860.41240728 0
etc..

becomes

INPUT
1.000 8 8 8 0 0 0
51.12765602 1.00000000 -1
38.05848906 -860.41240728 0
etc..

On 14/2/2012 MDT converted all the files in the CASINO pseudopotential library and in the examples to reflect this change so everything should now work with CRYSTAL09.

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Category: D: Using CASINO with external programs

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