Reduction in CIOVERLAP size

[Priyam Kumar De]

Hello all,

I am trying to run surface hopping simulation for a system with large number of basis. This leads to great calculation time for CIOVERLAP. However, when using ncore and ndisc to reduce the size of total orbitals to be used for CIOVERLAP, there is some error and the calculation stops. 

&cioverlap part of user_config.nml -

cio_options = -s transmomin -a -t 5e-4 -e -1 -i 148

The error is - 

cp: cannot create regular file 'overlap/': Not a directory

At line 1037 of file ../src/mod_cioverlap.f90

Fortran runtime error: End of record

Can you please help me with this and mention methods to reduce computation time for CIOVERLAP. 

Thanks,

Priyam

[Priyam Kumar De]

Hello all,

I am also trying to reduce orbital number using OrbWin option in %cis. This orca calculation is working, however some error is showing when newton-x tried to execute commands and the job gets aborted. 

Is there any other details need to provide when using OrbWin?

Thanks,

Priyam