Maurizia: Created page with "===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 truncate..."

2017-03-15T16:39:14Z

Created page with "===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 truncate..."

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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

Generation of a truncated Coulomb Potential - Revision history

Maurizia: Created page with "===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 truncate..."