Truncated Coulomb Potential in 2D: Difference between revisions
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The use of a truncated Coulomb potential allows to achieve faster convergence in the vacuum size, eliminating the interaction between the repeated | 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) | images. (see ref. Varsano) | ||
For a 2D system a | 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: | Create the input file: | ||
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0.00 | 0.00 | 32.0 | # [CUT] [au] Box sides | 0.00 | 0.00 | 32.0 | # [CUT] [au] Box sides | ||
Note that the L_z | |||
Close the input file and run yambo | Close the input file and run yambo | ||
$ yambo -F 01_wcut.in | $ yambo -F 01_wcut.in | ||
Revision as of 10:07, 16 March 2017
Generation of a truncated Coulomb Potential for a 2D material
To simulate a real isolated 2D-layer convergence with vacuum size should be 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_wcut.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
Note that the L_z
Close the input file and run yambo
$ yambo -F 01_wcut.in