Variables

Units

• Energy = RL (number of G-vectors), Ha, mHa (Hartree atomic units), Ry (Rydberg atomic units), eV (electron volts)
• Blah = dsfa

Initialization

Variable: MaxGvecs (Units: Energy) Meaning: Number of G-vectors in screening
Tip: This determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.

Optics

Variable: FFTGvecs (Units: RL) Meaning: Number of G-vectors used in expanding the wavefunctions and in FFT transforms
Tip: It needs careful convergence. Determines the memory needed.

Variable: NGBlkXd (Units: RL) Meaning: Number of G-vectors in the screening.
Tip: This determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.

GW

Variable: EXXRLvcs (Units: RL) Meaning: Number of G-vectors used in the sum of the exchange self-energy Sx.
Tip: It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence.

Variable: QPkrange (Units: Integers) Meaning: First and last Indexes of kpoints and bands the slef energy correction is calculated
Tip: If interested in non consecutive kpoints or bands multiple row can be also considered