useful tricks of xmgrace

https://www.physik.tu-cottbus.de/~racec/graph.html

Graphic programs

Plots (2D, 3D), graphics

• XmGrace 2D-plots
  • it works on every workstation
  • is started by the xmgrace command
  • can produce EPS and PDF files which can be includes in LaTeX files
  • can produce graphic in graphic
  • advanced topics
    • GraceTMPL (for automation of XMGrace)
    • the plots contain a white background, which makes that the eps file covers some text in LaTeX. You can change this in two ways:
      • Main Menu --> Plot --> Plot appearance --> Page background -->deactivate Fill
        
      • or in LaTeX use \includegraphics* (please, remark the * symbol)
    • write text on the graph:
      Main Menu --> Window --> Drawing Object --> (pop-up a menu) Text --> click with the mouse on a location on the graph --> (pop-up a new menu) type the text on the String box
      • A\sm\N\Sn\N (writes A with subscript m and superscript n)
      • \x a \f{} (writes the greek letter alpha)
      • \#{b7} (creates a dot for multiplication)
    • some advanced symbol-text , and the the xmgrace source of it
    • operations with data sets
      • Call up the command interpreter from Main:Window/Commands ...
      • We need to create a set to hold the result, S2.
        We can type a command: s2 length s0.length
      • We have to break up the computation into an x part and a y part.
        s2.x = s0.x
        Now we can perform the math: s2.y = cos(s0.y) + sin(s1.y)
        Unhide the set by typing: S2 on.
    • ftp://gd.tuwien.ac.at/visual/grace/ (agrmerge.pl,...)
  • one can use the Help item on main menu. Also a tutorial is provided.
  • see local documentation
• xmgr (old version of XmGrace)
  • it works on every workstation
  • is started by the xmgr command
  • advanced topics
    • xmgr -maxgraph 50 (allows 50 graphs)
    • xmgr -maxsets 50 (allows 50 sets)
  • Xmgr User Guide

FCC broulin zone

Fm-3m-O_h⁵ (225) to Fd-3c- O_h⁸(228)

Reciprocal space group (Im-3m)^*, No.229

Brillouin zone

k-vector description			Wyckoff Position			ITA description
CDML*		Conventional-ITA	ITA			Coordinates
Label	Coordinates
GM	0,0,0	0,0,0	a	2	m-3m	0,0,0
X	1/2,0,1/2	0,1,0	b	6	4/mm.m	0,1/2,0
L	1/2,1/2,1/2	1/2,1/2,1/2	c	8	.-3m	1/4,1/4,1/4
W	1/2,1/4,3/4	1/2,1,0	d	12	-4m.2	1/4,1/2,0
DT	u,0,u	0,2u,0	e	12	4m.m	0,y,0 : 0 < y < 1/2
LD	u,u,u	u,u,u	f	16	.3m	x,x,x : 0 < x < 1/4
V	1/2,u,1/2+u	2u,1,0	g	24	mm2..	x,1/2,0 : 0 < x < 1/4
SM	u,u,2u ex	2u,2u,0	h	24	m.m2	x,x,0 : 0 < x <= 3/8
S	1/2+u,2u,1/2+u ex	2u,1,2u	h	24	m.m2	x,1/2,x : 0 < x < 1/8
S~SM1=[K M]			h	24	m.m2	x,x,0 : 3/8 < x < 1/2
SM SM1=[GM M]			h	24	m.m2	x,x,0 : 0 < x < 1/2
Q	1/2,1/4+u,3/4-u	1/2,1-2u,2u	i	48	..2	1/4,1/2-y,y : 0 < y < 1/4
A	u,-u+v,v ex	-2u+2v,2u,0	j	48	m..	x,y,0 : 0 < x < y <= 3/8 U U x,y,0 : 0 < x < 3/4-y < y < 1/2
B	1/2+u,u+v,1/2+v ex	2v,1,2u	j	48	m..	x,1/2,z : 0 < z < x <= 1/4-z
B~B1=[K M W]			j	48	m..	x,y,0 : 3/4-y <= x < y < 1/2
A B1=[GM M X]			j	48	m..	x,y,0 : 0 < x < y < 1/2
C	u,u,v ex	v,v,-v+2u	k	48	..m	x,x,z : 0 < z < x <= 3/8-z/2
J	u,v,u[GMXUL] ex	v,-v+2u,v	k	48	..m	x,y,x : 0 < x < y <= 1/2-x U U x,y,x : 1/4 < y < 1/2, 1/2-y < x < 3/8-y/2
J~J1=[GM L X3] + [L K M]			k	48	..m	x,x,z : 0 < x < z <= 1/2-x U U x,x,z : 0 < z < 1/4, 3/8-z/2 < x < 1/2-z
C + J1=[GM M X3] \ [GM L]			k	48	..m	x,x,z : 0 < z < 1/2 -x < 1/2, x!= z
GP	u,v,w	-u+w+v,u+w-v,u-w+v	l	96	1	x,y,z : 0 < z < x < y < 1/2-x U U x,y,z : 0 < z < 1/2-y < x < y < 1/2 U U x,y,1/2-y : 1/4 < y < 1/2; 1/2-y < x < 1/4.

vasp KPOINTS 
-------------------------------------

0 0 0 Gamma
0.5 0 0.5 X


0.5 0 0.5 X
0.5 0.25 0.75 W


0.5 0.25 0.75 W
0.375 0.375 0.75 K


0.375 0.375 0.75 K
0 0 0


0 0 0
0.5 0.5 0.5 L


0.5 0.5 0.5 L
0.5 0.25 0.75 W


0.5 0.25 0.75 W
0.625 0.25 0.625 U


0.625 0.25  0.625 U
0.5   0     0.5  X
-----------------------------------------

http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list

http://www.scs.illinois.edu/~chem584/handouts/Brillouin%20zones.pdf