Truncated Coulomb Potential in 2D: Difference between revisions
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===Generation of a truncated Coulomb Potential for a 2D material=== | ===Generation of a truncated Coulomb Potential for a 2D material=== | ||
To simulate a real isolated 2D-layer convergence with vacuum size | To simulate a real isolated 2D-layer convergence with vacuum size is required. | ||
The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, eliminating the interaction between the repeated | |||
images. (see ref. Varsano) | The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, | ||
eliminating the interaction between the repeated images. (see ref. Varsano) | |||
For a 2D system a box-like cutoff in the direction perperdicular to the sheet (in this case z) is applied. | For a 2D system a box-like cutoff in the direction perperdicular to the sheet (in this case z) is applied. | ||
The used box size L_z = a_z (cell size in bohr) - 1 bohr = 32 bohr | The used box size L_z = a_z (cell size in bohr) - 1 bohr = 32 bohr | ||
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Create the input file: | Create the input file: | ||
$ yambo -F | $ yambo -F 01_cut2D.in -r | ||
Open the input file 01_cutoff.in | Open the input file 01_cutoff.in | ||
Change the variables inside as: | Change the variables inside as: | ||
RandQpts= 1000000 # [RIM] Number of random q-points in the BZ | RandQpts= 1000000 # [RIM] Number of random q-points in the BZ | ||
RandGvec= 100 RL # [RIM] Coulomb interaction RS components | RandGvec= 100 RL # [RIM] Coulomb interaction RS components | ||
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY.. | |||
% CUTBox | CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY.. | ||
% CUTBox | |||
0.00 | 0.00 | 32.0 | # [CUT] [au] Box sides | |||
Close the input file and run yambo | Close the input file and run yambo | ||
$ yambo -F | $ yambo -F 01_cut2D.in -J 2D | ||
Latest revision as of 17:19, 16 March 2017
Generation of a truncated Coulomb Potential for a 2D material
To simulate a real isolated 2D-layer convergence with vacuum size is required.
The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, eliminating the interaction between the repeated images. (see ref. Varsano) For a 2D system a box-like cutoff in the direction perperdicular to the sheet (in this case z) is applied. The used box size L_z = a_z (cell size in bohr) - 1 bohr = 32 bohr
Create the input file:
$ yambo -F 01_cut2D.in -r
Open the input file 01_cutoff.in
Change the variables inside as:
RandQpts= 1000000 # [RIM] Number of random q-points in the BZ RandGvec= 100 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY.. % CUTBox 0.00 | 0.00 | 32.0 | # [CUT] [au] Box sides
Close the input file and run yambo
$ yambo -F 01_cut2D.in -J 2D