TABLE OF CONTENTS

21-environ

DESCRIPTION

This example shows how to perform ENVIRON-aware pw.x calculation with PWTK. The system considered is the self-solvated water molecule.

BEWARE

For this example, QE needs to be compiled with the ENVIRON plugin enabled.

EXAMPLE SOURCE FILE

environ.pwtk

SOURCE

# the pw.x input data are imported from H2O.pwtk with ::pwtk::import
import H2O.pwtk


# ENVIRON input data

ENVIRON {
    env_electrostatic = .true.
    environ_thr       = 1.d-1
    environ_type      = 'water'
}

BOUNDARY {}

ELECTROSTATIC {
    auxiliary      = 'none'
    mix            = 0.6
    pbc_correction = 'parabolic'
    pbc_dim        = 0
    solver         = 'cg'
    tol            = 1.d-11
}


# the ENVIRON plugin is activated with ::pwtk::environ, i.e.,
# "environ on" activated and "environ off" deactivates the ENVIRON plugin

environ on

# the ENVIRON aware pw.x calculation can now be performed with ::pwtk::runPW

runPW relax.H2O_in_water

# when the ENVIRON plugin is activated, a restart of pw.x calculation
# with ::pwtk::rerunPW correcly handles also the ENVIRON restart,
# i.e., PWTK knows that ENVIRON { environ_restart = .true. } is needed

rerunPW relax.H2O_in_water_restarted