Truncated Coulomb Potential in 2D - Revision history

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-16T17:19:10Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 17:19, 16 March 2017
Line 9:		Line 9:
	Create the input file:		Create the input file:

	$ yambo -F ~~01_wcut~~.in -r		$ yambo -F 01_cut2D.in -r
	Open the input file 01_cutoff.in		Open the input file 01_cutoff.in

Line 23:		Line 23:

	Close the input file and run yambo		Close the input file and run yambo
	$ yambo -F ~~01_wcut~~.in		$ yambo -F 01_cut2D.in -J 2D

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-16T10:10:57Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 10:10, 16 March 2017
Line 1:		Line 1:
	===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 ~~should be~~ required.		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

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-16T10:09:39Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 10:09, 16 March 2017
Line 21:		Line 21:


	~~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

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-16T10:09:17Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 10:09, 16 March 2017
Line 14:		Line 14:

	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..		CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
	% CUTBox		% CUTBox

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-16T10:08:55Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 10:08, 16 March 2017
Line 13:		Line 13:
	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
	CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..		RandGvec= 100 RL # [RIM] Coulomb interaction RS components
	% CUTBox		CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
	0.00 \| 0.00 \| 32.0 \| # [CUT] [au] Box sides		% CUTBox
			0.00 \| 0.00 \| 32.0 \| # [CUT] [au] Box sides

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-16T10:07:49Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 10:07, 16 March 2017
Line 3:		Line 3:
	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 box-like cutoff in the direction perperdicular to the sheet 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

	Create the input file:		Create the input file:
Line 19:		Line 19:
	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

Maurizia: /* Generation of a truncated Coulomb Potential for a 2D material */

2017-03-16T06:33:25Z

Generation of a truncated Coulomb Potential for a 2D material

← Older revision		Revision as of 06:33, 16 March 2017
Line 3:		Line 3:
	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 box-like cutoff in the direction perperdicular to the sheet is applied.


	Create the input file:		Create the input file:
Line 15:		Line 17:
	CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..		CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
	% CUTBox		% CUTBox
	0.00 \| 0.00 \| 32.00 \| # [CUT] [au] Box sides		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 01_wcut.in		$ yambo -F 01_wcut.in

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..."

2017-03-16T06:30:43Z

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..."

New page

===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