Plotting the BSE fatband structure of Si - Revision history

Karsai: /* References */

2019-11-14T14:17:09Z

References

← Older revision		Revision as of 14:17, 14 November 2019
Line 141:		Line 141:



	~~Back to the [[The_VASP_Manual\|main page]]~~

	[[Category:Examples]]		[[Category:Examples]]

Karsai: /* Download */

2019-11-14T08:02:50Z

Download

← Older revision		Revision as of 08:02, 14 November 2019
Line 131:		Line 131:

	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/Si_BSEfatbands~~.tgz Si_BSEfatbands.tgz]		[[Media:Si BSEfatbands.tgz\| Si_BSEfatbands.tgz]]

	== References ==		== References ==

Karsai at 13:19, 7 June 2019

2019-06-07T13:19:49Z

← Older revision		Revision as of 13:19, 7 June 2019
Line 1:		Line 1:
	{{Template:BSE}}		{{Template:BSE - Tutorial}}

	== Task ==		== Task ==

Bokdam at 16:39, 18 April 2018

2018-04-18T16:39:00Z

← Older revision		Revision as of 16:39, 18 April 2018
Line 113:		Line 113:
	#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:		#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:
	#!/bin/bash		#!/bin/bash
	NBSE=4 #Select the BSE eigenvector of interest.		NBSE=1 #Select the BSE eigenvector of interest.
	BSIZE=$(head -n 1 BSEFATBAND\|awk '{print $1}') # The BSE product basis size.		BSIZE=$(head -n 1 BSEFATBAND\|awk '{print $1}') # The BSE product basis size.
	i=`echo "($BSIZE+1)*$NBSE+1"\|bc`		i=`echo "($BSIZE+1)*$NBSE+1"\|bc`
	head -n $i BSEFATBAND \| tail -n $BSIZE > ~~BSE4~~.dat #Cut out the selected eigenstate.		head -n $i BSEFATBAND \| tail -n $BSIZE > BSE-$NBSE.dat #Cut out the selected eigenstate.
	awk <~~BSE4~~.dat ' { if ($1==$2 && $3==$2) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GL.dat		awk <BSE-$NBSE.dat ' { if ($1==$2 && $3==$2) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GL.dat
	awk <~~BSE4~~.dat ' { if ($1==$3 && $2==0.0) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GX.dat		awk <BSE-$NBSE.dat ' { if ($1==$3 && $2==0.0) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GX.dat
	#Use a plotting program to plot the output in the following manner:		#Use a plotting program to plot the output in the following manner:
	\|k-point\| electron hole \|A\|		\|k-point\| electron hole \|A\|

Bokdam at 16:08, 22 December 2017

2017-12-22T16:08:04Z

← Older revision		Revision as of 16:08, 22 December 2017
Line 110:		Line 110:

	*Plotting of data:		*Plotting of data:
	#~~Select~~ the BSE eigenstate from the {{TAG\|BSEFATBAND}} file ~~which~~ you want to plot.		#Choose the BSE eigenstate from the {{TAG\|BSEFATBAND}} file that you want to plot.
	#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:		#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:
	#!/bin/bash		#!/bin/bash

Bokdam at 15:59, 15 December 2017

2017-12-15T15:59:43Z

← Older revision		Revision as of 15:59, 15 December 2017
Line 2:		Line 2:

	== Task ==		== Task ==
	Visualization of BSE eigenvectors using fatbands.		Visualization of the BSE eigenvectors using fatbands.

	== Input ==		== Input ==
Line 37:		Line 37:
	== Calculation ==		== Calculation ==

	*In this example we will calculate and plot the first "bright" BSE eigenstates of silicon, also called fatbands<ref name="bokdam:scr:6"/>. In this tutorial the modelBSE setup from the previous tutorial is used in combination with a ~~<math>10 \times 10 \times 10</math>~~ gamma centered k-point grid (if you don't want to wait that long, a ~~<math> 4 \times 4 \times 4</math>~~ grid ~~takes~~ only a minute). In principle the standard BSE method can also be used instead.		*In this example we will calculate and plot the first "bright" BSE eigenstates of silicon, also called fatbands<ref name="bokdam:scr:6"/>. In this tutorial the modelBSE setup from the previous tutorial is used in combination with a 10x10x10 gamma centered k-point grid (Note: This calculation takes ~ 50 min. on 16 cores, if you don't want to wait that long, a 4x4x4 grid requires only a minute.) In principle the standard BSE method can also be used instead.

	=== Step 1 DFT calculation ===		=== Step 1 DFT calculation ===
Line 85:		Line 85:
	<v> 3.310 216916.814 </v>		<v> 3.310 216916.814 </v>
	<v> 3.310 216935.593 </v>		<v> 3.310 216935.593 </v>
	The first number column shows the BSE eigenvalue and the second one the oscillator strength. We ~~want~~ to plot the first "bright" state, that means in this case number 4.		The first number column shows the BSE eigenvalue and the second one the oscillator strength. We are going to plot the first "bright" state, that means in this case number 4.

	*We inspect the fourth band in the {{TAG\|BSEFATBAND}} output file:		*We inspect the fourth band in the {{TAG\|BSEFATBAND}} output file:
Line 106:		Line 106:
	#line: Number of e-h pairs in the BSE basis and value for {{TAG\|NBSEEIG}}.		#line: Number of e-h pairs in the BSE basis and value for {{TAG\|NBSEEIG}}.
	#line: BSE eigenvalue and minimum band gap before BSE.		#line: BSE eigenvalue and minimum band gap before BSE.
	#line: ~~Column~~ 1-3 k-point ~~coordinate~~, column 4 hole eigenvalue, column 5 electron eigenvalue, column 6 absolute value of coupling coefficient (radius of circles), column 7 hole ~~orbital~~, column 8 electron ~~number~~, column 9 real part of coupling coefficient, column 10 imaginary part of coupling coefficient.		#line: Columns 1-3 k-point coordinates, column 4 hole eigenvalue, column 5 electron eigenvalue, column 6 absolute value of coupling coefficient (radius of circles), column 7 hole orbitalnumber, column 8 electron orbitalnumber, column 9 real part of coupling coefficient, column 10 imaginary part of coupling coefficient.
	Columns 1-6 are used to plot the fatbands.		Columns 1-6 are used to plot the fatbands.

Line 113:		Line 113:
	#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:		#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:
	#!/bin/bash		#!/bin/bash
			NBSE=4 #Select the BSE eigenvector of interest.
	head -n ~~113716~~ BSEFATBAND ~~> tmp~~.~~dat~~		BSIZE=$(head -n 1 BSEFATBAND\|awk '{print $1}') # The BSE product basis size.
	tail -n ~~28428 BSEFATBAND~~ > BSE4.dat		i=`echo "($BSIZE+1)*$NBSE+1"\|bc`
	~~rm tmp~~.~~dat~~		head -n $i BSEFATBAND \| tail -n $BSIZE > BSE4.dat #Cut out the selected eigenstate.

	awk <BSE4.dat ' { if ($1==$2 && $3==$2) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GL.dat		awk <BSE4.dat ' { if ($1==$2 && $3==$2) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GL.dat
	awk <BSE4.dat ' { if ($1==$3 && $2==0.0) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GX.dat		awk <BSE4.dat ' { if ($1==$3 && $2==0.0) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GX.dat

Bokdam at 17:44, 14 December 2017

2017-12-14T17:44:23Z

← Older revision		Revision as of 17:44, 14 December 2017
Line 120:		Line 120:
	awk <BSE4.dat ' { if ($1==$2 && $3==$2) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GL.dat		awk <BSE4.dat ' { if ($1==$2 && $3==$2) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GL.dat
	awk <BSE4.dat ' { if ($1==$3 && $2==0.0) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GX.dat		awk <BSE4.dat ' { if ($1==$3 && $2==0.0) print sqrt($1$1+$2$2+$3*$3), $4, $5, $6 }' >bands-GX.dat
	#Use ~~your favourite tool~~ to plot the output in the following manner:		#Use a plotting program to plot the output in the following manner:
	\|k-point\| electron hole \|A\|		\|k-point\| electron hole \|A\|
	eigenvalue eigenvalue		eigenvalue eigenvalue

Karsai: /* Step 2 BSE calculation with fatbands */

2017-12-14T17:38:14Z

Step 2 BSE calculation with fatbands

← Older revision		Revision as of 17:38, 14 December 2017
Line 110:		Line 110:

	*Plotting of data:		*Plotting of data:
	#Select the BSE eigenstate from the {{TAG\|~~FATBAND~~}} file which you want to plot.		#Select the BSE eigenstate from the {{TAG\|BSEFATBAND}} file which you want to plot.
	#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:		#Filter out all e-h pairs that lie on the high symmetry k-lines along which you want to plot the fat bandstructure:
	#!/bin/bash		#!/bin/bash

Karsai: /* Step 2 BSE calculation with fatbands */

2017-12-14T17:36:00Z

Step 2 BSE calculation with fatbands

← Older revision		Revision as of 17:36, 14 December 2017
Line 99:		Line 99:
	0.00000 0.00000 0.00000 -6.1302666 9.0994773 0.0024165 1 5 0.000002+i* 0.000001		0.00000 0.00000 0.00000 -6.1302666 9.0994773 0.0024165 1 5 0.000002+i* 0.000001
	0.00000 0.00000 0.00000 5.8415744 9.0994773 31.4738813 2 5 -0.027821+i* -0.014718		0.00000 0.00000 0.00000 5.8415744 9.0994773 31.4738813 2 5 -0.027821+i* -0.014718
	0.00000 0.00000 0.~~0000File:Fig BSE example3 1.png0~~ 5.8415744 9.0994773 187.8684774 3 5 0.049093+i* -0.181341		0.00000 0.00000 0.00000 5.8415744 9.0994773 187.8684774 3 5 0.049093+i* -0.181341
	0.00000 0.00000 0.00000 5.8415744 9.0994773 360.1697144 4 5 0.239775+i* -0.268757		0.00000 0.00000 0.00000 5.8415744 9.0994773 360.1697144 4 5 0.239775+i* -0.268757
	0.00000 0.00000 0.00000 -6.1302666 9.0994773 0.0289534 1 6 0.000019+i* -0.000022		0.00000 0.00000 0.00000 -6.1302666 9.0994773 0.0289534 1 6 0.000019+i* -0.000022

Karsai: /* Step 2 BSE calculation with fatbands */

2017-12-14T16:12:59Z

Step 2 BSE calculation with fatbands

← Older revision		Revision as of 16:12, 14 December 2017
Line 114:		Line 114:
	#!/bin/bash		#!/bin/bash

	head -n 113716 BSEFATBAND > ~~tmTry: NBANDSO=NBANDSV=2~~		head -n 113716 BSEFATBAND > tmp.dat
	~~and check how much this effects the bse results.p~~.dat
	tail -n 28428 BSEFATBAND > BSE4.dat		tail -n 28428 BSEFATBAND > BSE4.dat
	rm tmp.dat		rm tmp.dat