Slapaf iterations and MOLCAS MaxIter environment variable

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Posted by Matthias Mehring on December 17, 2008 at 17:14:29:

The SLAPAF module obviously uses the MOLCAS_MAXITER as default number of iterations during a geometry optimization of a metaloxide surface.
I need a higher number of iterations, but the keyword 'Iterations' in the SLAPAF is overwritten by the default MOLCAS_MAXITER, so that

Iterations
500


in the SLAPAF was ignored and the output gave a max number of 200 iterations in the SLAPAF, so thatr this 200 seems to be set for the MOLCAS_MAXITER environment variable.
I also tried to export the environment variable in my shell script like

export MAXITER=500

and

export MOLCAS_MAXITER=500

and

export MXITER=500

but it didn't work.
I also searched the code and the subroutines for this global variable without any success, and also the manual doesn't describe this variable explicitly.
How can I change the global variable so that the SLAPAF iterates more than 200 times ?
Thanks a lot!

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