Variables: Difference between revisions
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<span id="EXXRLvcs"> <!--single variable anchor--> | <span id="EXXRLvcs"> <!--single variable anchor--> | ||
{{var1|EXXRLvcs|RL|Number of G-vectors used in the sum of the exchange self-energy Sx.| It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence. }} | {{var1|EXXRLvcs|RL|Number of G-vectors used in the sum of the exchange self-energy Sx.| It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence. }} | ||
</span> | |||
<span id="QPkrange "> <!--single variable anchor--> | |||
{{var1|QPkrange| Integers| First and last Indexes of kpoints and bands the slef energy correction is calculated | If interested in non consecutive kpoints or bands multiple row can be also considered }} | |||
</span> | </span> | ||
Revision as of 15:26, 27 March 2017
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