D5: I get the wrong energy when calculating spin-polarized molecules with gwfn.data files derived from CRYSTAL06 or CRYSTAL09. Why?

The converters in utils/wfn_converters/crystal0[6,9] were broken for a period of several years. The error was introduced in patch 2.4.41 and fixed in 2.11.5 (and backfixed into the official 2.10 release).

The essence of the problem was that the block of orbital coefficients for the down-spin orbitals was incorrectly just a copy of those for the up-spin-orbitals, rather than being the correct down-spin ones. Apologies for our having taken so long to notice this.

To fix this problem manually:

Fine line 466 in the following two files:

CASINO/utils/wfn_converters/crystal06/casino_interface.f90
CASINO/utils/wfn_converters/crystal09/casino_interface.f90

In the incorrect version of these files, this should read:

ak_pointer(1,:)=0

Change this to:

ak_pointer(1,1)=0
ak_pointer(1,2)=ndfrf

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Category: D: Using CASINO with external programs

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