The ABINIT Users Mailing List ( CLOSED )

[ngalamba@cii.fc.ul.pt]

Dear ABINIT users

I have posted a message asking about a problem with the calculation of 
Hirshfeld charges using cut3d.

I have partially found the problem. It appears to exist a problem in the 
routine hirsh.F90 called by cut3d.F90.

The piece of code at the end of hirsh.F90 causing the error is:

******************************************

!Check on the total charge
 total_zion=sum(zion(typat(1:natom)))
 total_charge=sum(hcharge(1:natom))
 total_weight=sum(hweight(1:natom))

******************************************

If one comments the above sums then hirsh.F90 prints out correctly the 
Hirshfeld atomic (in molecule) charges. The above lines make the sums of the 
total charges which are mostly necessary to understand if the Hirshfeld 
method of partitioning the charge predict neutral systems (charge division 
close to complete).

Anyway, just in case anyone runs into a similar problem. I will try to see 
why is is that this sums are causing the glibc problem, although my knowledge 
about it is rather poor.

Nuno Galamba