Variables: Difference between revisions

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<span id="NGsBlkXs"></span>
===Units===
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|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.}}
* Energy = RL (number of G-vectors), Ha, mHa (Hartree atomic units), Ry (Rydberg atomic units), eV (electron volts)
* Blah = dsfa


<span id="test1"></span>
===Initialization===<!--section anchor-->
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|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.}}
<span id="MaxGvecs"></span>
 
{{var1|MaxGvecs|Energy|Number of G-vectors in screening|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.}}
<span id="test2"></span>
===Optics===<!--section anchor-->
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|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.}}
<span id="FFTGvecs"> <!--single variable anchor-->
 
{{var1|FFTGvecs|RL|Number of G-vectors used in expanding the wavefunctions and in FFT transforms| It needs careful convergence. Determines the memory needed.}}
<span id="test3"></span>
</span>
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|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.}}
<span id="NGBlkX"> <!--single variable anchor-->
 
{{var1|NGBlkXd|RL|Number of G-vectors in the screening.|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. }}
<span id="test4"></span>
</span>
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|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.}}
 
<span id="test5"></span>
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|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.}}
 
===htest6===<!--section anchor-->
<span id="test6"></span>
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|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.}}


<span id="test7">  <!--single variable anchor-->
{{var1|NGsBlkXs|RL|Number of G-vectors in screening|This determines the size of the dielectric matrix in G-space. Needed for the 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.}}
</span>
===GW===<!--section anchor-->
===GW===<!--section anchor-->
<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>

Revision as of 15:12, 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.

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