Dielectric regions and external charges cards Environ 3.1

[Logan Smith]

Hello all,

I am currently using ENVIRON 3.1 with QuantumESPRESSO v. 7.3.1. I am running into an issue where when I am using both the EXTERNAL_CHARGES and DIELECTRIC_REGIONS cards in the environ.in file where whichever card comes second in the .in file is failing to be read. This has not happened with previous versions of ENVIRON that I have worked with and was wondering if something has changed with how these cards have been implemented in the newest ENVIRON version. Otherwise ENVIRON seems to be working correctly for me. I can get the calculation to run if I only use one card (both EXTERNAL_CHARGES and DIELECTRIC_REGIONS cards work individually). I have pasted the environ.in file and the corresponding error below, and would welcome any insight into this problem.

Gratefully,

Logan Smith

environ.in file:

&ENVIRON

 verbose = 2

 environ_thr = 1.d-1 

 environ_type = 'input'

 env_electrostatic = .true.

 env_static_permittivity = 37.5

 env_external_charges = 1

 env_dielectric_regions = 1

/

&BOUNDARY

 solvent_mode = 'electronic'

/

&ELECTROSTATIC

 pbc_dim = 2

 pbc_correction = 'parabolic'

 pbc_axis = 3

 tol = 1.d-11

 mix = 0.6

 auxiliary = 'full'

/

EXTERNAL_CHARGES (angstrom)

1.0 5 5 33 0.5 2 3

DIELECTRIC_REGIONS (angstrom)

1.0 1.0 10 10 5 5 0.5 2 3

ERROR:

     Reading input from environ.in:

     * using electronic solvent mode

     * setting boundary derivatives method to SCCS default

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine environ_read_cards (1):

     Missing card dielectric_regions

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...