[Wien] cohesive energy
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.ac.be
Wed Sep 3 09:26:46 CEST 2003
> :WARN : RESULT OF INTEGRATION: 8.00000; SHOULD BE: 9.00000
Are you sure that the name of the element and the Z-value in case.struct,
and the element in case.inst are consistent? Look in case.outputnn, where
you see the case.struct that has been *read* by the code (maybe you inserted
a blank somewhere, that results in misreading). Look also in case.outputst,
immediately below the initialization (for a line that contains IZ, if I
remember well), where you see the charge that has been read from case.inst.
Stefaan
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