#! /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 3
# ==> We want to print out the 3 highest occupied, and the 3 lowest unoccupied 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
task SinglePoint
Engine adf
Basis
Core None
Type TZ2P
End
XC
libxc M06-2X
end
MBPT
nTime 20
nFrequency 20
End
numericalQuality Good
GW
DIIS 5
nStates 3
Converge HOMO=5e-3
selfconsistency evGW
END
EndEngine
eor