Examples sorted by element

Here, you will find examples of input-files (for version 0.26e) and some results to compare to. Most of these examples already specify material-adapted parametrizations in the inpgen input file. Note that this is not required and it may be a poor choice for modifications of the defined unit cells. Inputs marked with "Delta" are used to calculate the Delta values. Results are found here. Please click on a symbol below to choose an element or compound:

1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18
H																	He
Li	Be											B	C	N	O	F	Ne
Na	Mg											Al	Si	P	S	Cl	Ar
K	Ca	Sc	Ti	V	Cr	Mn	Fe	Co	Ni	Cu	Zn	Ga	Ge	As	Se	Br	Kr
Rb	Sr	Y	Zr	Nb	Mo	Tc	Ru	Rh	Pd	Ag	Cd	In	Sn	Sb	Te	I	Xe
Cs	Ba	La	Hf	Ta	W	Re	Os	Ir	Pt	Au	Hg	Tl	Pb	Bi	Po	At	Rn
Fr	Ra	Ac	Rf	Db	Sg	Bh	Hs	Mt	Ds	Rg	Cn	Uut	Uuq	Uup	Uuh	Uus	Uuo
				Ce	Pr	Nd	Pm	Sm	Eu	Gd	Tb	Dy	Ho	Er	Tm	Yb	Lu
				Th	Pa	U	Np	Pu	Am	Cm	Bk	Cf	Es	Fm	Md	No	Lr

Examples sorted by Bravais lattice

The following table gives examples for different crystal systems (c=cubic, t=tetragonal, o=orthorhombic, m=monoclinic, a=triclinic, h=hexagonal & trigonal) and centerings (P=primitive, F=face centered,I=body centered, A,B,C=side (A,B,C) centered). For the hexagonal crystal family we have the hexagonal primitive (hP) system and the trigonal system with hR in a setting with rhombohedral axes, while hR2 is trigonal setting with hexagonal axes. Note, that in FLEUR the monoclinic angle is always γ, so there is no mC lattice.

	P	F	I	A	B	C
c	Cr	Ag	Fe	-	-	-
t	Mn	-	In	-	-	-
o	Br	HBr	HgO	Ta2H	Ta2H	Ta2H
m	PdP2	-	PdP2	PdP2	PdP2	-
a	B	-	-	-	-	-
		R	R2
h	C	As	S6