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.

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