# Example: evGW@M06-2X calculation: H2O¶

Download evGW_H2O.run

#! /bin/sh

# eigenvalue-only self-consistent GW calculation for Water.

# We change here several options in the GW block to illustrate how this works

# We chose M06-2X as starting point
# We chose good numerical quality. This implies that 20 imaginary time and frequency points each are used

# nStates 5
# ==> We want to print out the 5 highest occupied, and the 5 lowest unoccupief quasi-particle states

# nDIIS 5
# ==> We use DIIS to converge the quasi-particle energies (linear mixing is possible as well, but it is not recommended)
# ==> Per default, the DIIS algorithm in evGW considers the last 10 iterations. We only want 5 here. If for some reason
# ==> your evGW calculation should not converge, this is the first parameter to look into

# Converge HOMO=5e-3
# ==> We consider the procedure to be converged when the HOMO quasi-particle energy between 2 iterations does not change
# ==> by more than 5 meV

\$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End

System
Atoms
O  0.0000 0.0000 0.0000
H  0.7571 0.0000 0.5861
H -0.7571 0.0000 0.5861
End
Symmetrize Yes
End

Basis
Core None
Type TZ2P
End
symmetry nosym
XC
libxc M06-2X
end
MBPT
nTime 20
nFrequency 20
End
numericalQuality Good

GW
DIIS 5
nStates 5
Converge HOMO=5e-3
selfconsistency evGW
END

EndEngine
eor