Generation of a truncated Coulomb Potential for a 2D material

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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)

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     | 32.00     |        # [CUT] [au] Box sides

Close the input file and run yambo

$ yambo -F 01_wcut.in