Examples sorted by elements
Hydrogen
Elemental:
H2 molecule with film setup
&input film=t /
11.50 0.00 0.00
0.00 11.50 0.00
0.00 0.00 1.00
1.00
1.00 1.00 1.00
2
1 0.0 0.0 0.75
1 0.0 0.0 -0.75
&allatoms jri=183 rmt=0.70 dx=0.042 /
&film dvac=3.72 dtild=4.86/
&comp kmax=4.8 gmax=15.6 gmaxxc=10.7 /
&kpt nkpt=1 div1=1 div2=1 /
Bond-length plot: 
Elemental (delta):
Hydrogen (APW+lo used for actual calculation)
&input film=f /
&lattice latsys="hP" a0=1.8897269 a=4.00759 c=5.00307 /
4
1 1.0 2.0 0.17498
1 2.0 1.0 -0.17498
1 2.0 1.0 -0.32502
1 1.0 2.0 0.32502
&factor 3.0 3.0 1.0 /
&atom element="H" rmt=0.65 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=11 div2=11 div3= 9 tkb=0.0005 /
Surfaces: H / Fe (100)
Compounds:
BH3
Diborane molecule with LDA using film setup
&input film=t /
&lattice latsys="tP" a=15.0 c=5 /
8
5 0.0 0.0 1.65000
5 0.0 0.0 -1.65000
1 1.88 0.0 0.0
1 -1.88 0.0 0.0
1 0.0 1.70 3.0
1 0.0 -1.70 3.0
1 0.0 1.70 -3.0
1 0.0 -1.70 -3.0
&factor 15.0 15.0 1.0/
&atom element="H" jri=221 rmt=0.75 dx=0.038 /
&exco xctyp="pz" /
&comp kmax=4.2 gmax=13.5 gmaxxc=10.0 /
&kpt nkpt=1 div1=1 div2=1 /
Bond-length plot: 
H2O
Elemental input for H2O (Ice II):
(internal units)
H2O (Ice II) from ICSD database
&input film=f /
&lattice latsys='oC', a0=1.8897269 a=4.5 b=7.8 c=5.56 /
-4
8 0.038 0.372 0.072 ! transformed to internal units
1 -0.167 0.167 0.250 ! since cartesian=f by default
1 0.250 0.250 0.000
1 0.205 0.705 0.000
&gen 2
-1 0 0 0 ! also these are in internal
0 -1 0 0 ! coordinates (cartesian=f)
0 0 1 0.5
0 -1 0 0
-1 0 0 0
0 0 -1 0.5 /
&atom element="H" rmt=0.9 /
&atom element="O" rmt=1.5 /
&comp kmax=4.4 gmax=15.0 /
(scaled cartesian units)
H2O (Ice II) from ICSD database (http://icsd.fiz-karlsruhe.de/)
&input film=f cartesian=t /
&lattice latsys='oC', a0=1.8897269 a=4.5 b=7.8 c=5.56 /
-4
8 0.205 0.167 0.072
1 0.000 0.167 0.250
1 0.250 0.000 0.000
1 0.455 0.250 0.000
&gen 2 ! as in the int. tables
-1 0 0 0 ! for C 2 2 2_1
0 -1 0 0 ! http://www.cryst.ehu.es
0 0 1 0.5
-1 0 0 0
0 1 0 0
0 0 -1 0.5 /
&atom element="H" rmt=0.9 /
&atom element="O" rmt=1.5 /
&comp kmax=4.4 gmax=15.0 /
Note, that in the first case all coordinates and symmetry operations are in internal units (w.r.t. the axes of the base-centered orthorhombic lattice), in the second case w.r.t. the (orthogonal) axes of the primitive orthorhombic lattice.
View of the structure: 
Helium
Elemental (Delta):
hcp Helium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.92661 c=4.77913 /
2
2 1.0 1.0 1.0
2 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="He" rmt=2.0 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=15 tkb=0.0005 /
Lithium
Elemental (Delta):
Li
Li
&input film=f /
&lattice latsys='rho' a0=14.437589 alpha=23.22001 /
3
3 0. 0. 0.
3 2. 2. 2.
3 7. 7. 7.
&factor 9. 9. 9. /
&atom element="Li" rmt=2.3 jri=981 lmax=12 lnonsph=6 /
&comp kmax=4.7 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=17 tkb=0.0005 /
Beryllium
Elemental (Delta):
hcp Be
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.26276 c=3.57316 /
2
4 1.0 1.0 1.0
4 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Be" rmt=2.0 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=15 tkb=0.0005 /
Boron
Elemental (Delta) :
B
B (tricl) (APW+lo used for actual calculation)
&input film=f /
&lattice latsys='aP' a0=1.8897269 a=4.90067 b=4.90067 c=5.05098 alpha=119.02035 beta=60.97965 gamma=120 /
12
5.0 0.98969 0.01031 0.67465
5.0 0.01031 0.98969 0.32535
5.0 0.98969 0.65404 0.67465
5.0 0.01031 0.34596 0.32535
5.0 0.34596 0.01031 0.67465
5.0 0.65404 0.98969 0.32535
5.0 0.77885 0.22115 0.07274
5.0 0.22115 0.77885 0.92726
5.0 0.77885 0.63043 0.07274
5.0 0.22115 0.36957 0.92726
5.0 0.36957 0.22115 0.07274
5.0 0.63043 0.77885 0.92726
&atom element="B" rmt=1.5 jri=981 lmax=12 lnonsph=6 /
&comp kmax=4.5 gmaxxc=12.0 gmax=13.5 /
&kpt div1=10 div2= 10 div3= 6 tkb=0.0005 /
Compounds:
BH3 See Hydrogen
Carbon
Graphite
grahite C (APW+lo used for actual calculation)
&input film=f /
&lattice latsys='hP' a0=1.8897269 a=2.46857 c=8.84079 /
4
6 0.0 0.0 0.25
6 0.0 0.0 -0.25
6 1.0 2.0 0.25
6 2.0 1.0 -0.25
&factor 3.0 3.0 1.0 /
&atom element="C" rmt=1.3 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=16 div2=16 div3= 6 tkb=0.0005 /
Diamond
Diamond
&lattice latsys='cF' a=6.74 /
2
6 0.125 0.125 0.125
6 -0.125 -0.125 -0.125
&kpt div1=9 div2=9 div3=9 /
Bandstructure plot: 
Nitrogen
Elemental (Delta):
cubic nitrogen (APW+lo used for actual calculation)
&input film=f /
&lattice latsys='cP' a0=1.8897269 a=6.19019 /
8
7 0.05189 0.05189 0.05189
7 0.94811 0.94811 0.94811
7 0.44811 0.94811 0.55189
7 0.55189 0.05189 0.44811
7 0.94811 0.55189 0.44811
7 0.05189 0.44811 0.55189
7 0.55189 0.44811 0.94811
7 0.44811 0.55189 0.05189
&atom element="N" rmt=1.0 jri=981 lmax=12 lnonsph=6 /
&comp kmax=6.0 gmaxxc=15.0 gmax=18.0 /
&kpt div1= 6 div2= 6 div3= 6 tkb=0.0005 /
Oxygen
Elemental (Delta):
monoclinic oxygen (introduce magn. moment with the swsp=T switch!) (APW+lo used for actual calculation)
&input film=f /
&lattice latsys='mP' a0=1.8897269 a=4.57148 b=4.27163 c=4.27682 gamma=66.72128 /
4
8.0 0.14667 0.93782 0 0.14667
8.0 0.85333 0.06218 0 0.85333
8.1 0.14667 0.43782 0.50000 0.14667
8.1 0.85333 0.56218 0.50000 0.85333
&atom element="O" id=8.0 rmt=1.1 jri=981 lmax=12 lnonsph=6 bmu=1.0 /
&atom element="O" id=8.1 rmt=1.1 jri=981 lmax=12 lnonsph=6 bmu=-1.0 /
&comp kmax=6.2 gmaxxc=15.0 gmax=18.0 /
&kpt div1= 4 div2= 4 div3= 4 tkb=0.0005 /
Compounds:
H2O: See Hydrogen
TiO2: See Ti
ZnO: See Zn
Fluorine
Elemental (Delta):
F (mC) (APW+lo used for actual calculation)
&input film=f cartesian=F /
&lattice latsys='mA' a0=1.8897269 a=6.92543 b=6.16310 c=3.68505 gamma=96.77538 /
4
9 0.09413 -0.0753 0.5853
9 0.90587 0.0753 0.4147
9 0.40587 0.4147 0.0753
9 0.59413 -0.4147 0.9247
&atom element="F" rmt=1.3 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=10 div2= 10 div3= 6 tkb=0.0005 /
Neon
Elemental (Delta):
fcc Ne
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=4.62262 /
1
10 0.0 0.0 0.0
&atom element="Ne" rmt=2.2 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=15 div2=15 div3=15 tkb=0.0005 /
Sodium
Elemental (Delta):
Na
Na
&input film=f /
&lattice latsys='rho' a0=17.797693 alpha=22.92203 /
3
11 0. 0. 0.
11 2. 2. 2.
11 7. 7. 7.
&factor 9. 9. 9. /
&atom element="Na" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="2s 2p" /
&comp kmax=4.7 gmaxxc=12.5 gmax=15.0 /
&kpt div1=15 div2=15 div3=15 tkb=0.0005 /
Magnesium
Elemental (Delta):
hcp Mg
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.19405 c=5.17198 /
2
12 1.0 1.0 1.0
12 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Mg" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="2p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=15 tkb=0.0005 /
Aluminum
Elemental (Delta):
fcc aluminum
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=4.04021 /
1
13 0.0 0.0 0.0
&atom element="Al" rmt=2.3 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=17 tkb=0.0005 /
Silicon
Elemental (Delta):
alpha Si
&input film=f /
&lattice latsys='cF' a0=2.67247737973 a=3.86709 /
2
14 0.125 0.125 0.125
14 -0.125 -0.125 -0.125
&atom element="Si" rmt=2.1 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=17 tkb=0.0005 /
Phosphorus
Black Phosphorus
Elemental (Delta):
P (oC)
&input film=f cartesian=T /
&lattice latsys='oC' a0=1.8897269 a=3.30466 b=11.31694 c=4.57327 /
4
15 0 0.09357 0.08719
15 0 0.90643 0.91281
15 0 0.40643 0.58719
15 0 0.59357 0.41281
&atom element="P" rmt=2.0 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.5 gmaxxc=13.5 gmax=16.0 /
&kpt div1=20 div2= 6 div3=14 tkb=0.0005 /
scaled cartesian units Note, that all coordinates and symmetry operations are in internal units w.r.t. the (orthogonal) axes of the primitive orthorhombic lattice.
P (black) from ICSD database (http://icsd.fiz-karlsruhe.de/)
&input film=f cartesian=t /
&lattice latsys='oC', a0=1.8897269 a=3.3199 b=10.3678 c=4.3154 /
-1
15 0.0000 0.1044 0.0821
&gen 2 ! as in the int. tables
-1 0 0 -0.5 ! for C m c a (64)
0 -1 0 0.5 ! http://www.cryst.ehu.es
0 0 1 0.5 ! but for primitive unit cell
-1 0 0 0
0 -1 0 0
0 0 -1 0 /
&comp kmax=4.0 gmax=15.0 /
The following plot visualizes the bonding in phosphorus:
Sulfur
Elemental (Delta):
S
&input film=f /
&lattice latsys='rho' a0=4.8783866 alpha=91.45541 /
1
16 0. 0. 0.
&atom element="S" rmt=2.3 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Chlorine
Elemental (Delta):
Cl (o)
&input film=f cartesian=T /
&lattice latsys='oC' a0=1.8897269 a=7.77875 b=4.34941 c=9.02754 /
4
17 0 0.40882 0.89848
17 0 0.09118 0.39848
17 0 0.90882 0.60152
17 0 0.59118 0.10152
&atom element="Cl" rmt=1.8 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 6 div2= 10 div3= 4 tkb=0.0005 /
Argon
Elemental (Delta):
fcc Ar
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=5.95059 /
1
18 0.0 0.0 0.0
&atom element="Ar" rmt=2.5 jri=981 lmax=12 lnonsph=6 /
&comp kmax=4.5 gmaxxc=11.0 gmax=13.5 /
&kpt div1=15 div2=15 div3=15 tkb=0.0005 /
Potasium
Elemental (Delta):
bcc potassium
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=5.28589 /
1
19 0.0 0.0 0.0
&atom element="K" rmt=2.5 jri=981 lmax=12 lnonsph=6 lo="3s 3p" /
&comp kmax=4.5 gmaxxc=11.0 gmax=12.5 /
&kpt div1=19 div2=19 div3=19 tkb=0.0005 /
Calcium
Elemental (Delta):
fcc Ca
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=5.52507 /
1
20 0.0 0.0 0.0
&atom element="Ca" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="3s 3p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=21 div2=21 div3=21 tkb=0.0005 /
Scandium
Elemental (Delta):
hcp Scandium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.32145 c=5.16192 /
2
21 1.0 1.0 1.0
21 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Sc" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="3s 3p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=15 tkb=0.0005 /
========== TiInps ============
Titanium
Elemental (Delta) :
hcp Titanium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.93664 c=4.65193 /
2
22 1.0 1.0 1.0
22 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Ti" rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" /
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=31 div2=31 div3=17 tkb=0.0005 /
Alternative:
Ti
&input film=f cartesian=f /
&lattice latsys='hcp' a0=5.57 a=1.0 c=1.588 /
2 ! number of atoms
22 1.000000 2.000000 1.000000 ! Z,positions
22 2.000000 1.000000 -1.000000 ! Z,positions
&factor 3.0 3.0 4.0 /
Bandstructure-plot: 
Compounds:
TiO2:
TiO2 Rutile
&input film=f /
&lattice latsys='tP' a0=1.8897269 a=4.594 c=2.959 /
-2
22 0.0 0.0 0.0
8 0.306 0.306 0.0
&gen 3
-1 0 0 0.0
0 -1 0 0.0
0 0 -1 0.0
-1 0 0 0.5
0 1 0 0.5
0 0 -1 0.5
0 -1 0 0.5
1 0 0 0.5
0 0 1 0.5
The structure looks like this: 
Vanadium
Elemental (Delta):
bcc V
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=2.99894 /
1
23 0.0 0.0 0.0
&atom element="V" rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" /
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=31 div2=31 div3=31 tkb=0.0005 /
Chromium
Elemental (Delta):
bcc Cr
&input film=f /
&lattice latsys='cP' a0=1.8897269 a=2.87100 /
2
24.0 0.0 0.0 0.0
24.1 0.5 0.5 0.5
&atom element="Cr" id=24.0 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=1.5 /
&atom element="Cr" id=24.1 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=-1.5 /
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=24 div2=24 div3=24 tkb=0.0005 /
Manganese
Elemental (Delta):
tet manganese
&input film=f /
&lattice latsys='tP' a0=1.8897269 a=2.5424166 c=3.59552 /
2
25.1 0.0 0.0 0.0
25.2 0.5 0.5 0.5
&atom element="Mn" id=25.1 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=2.3 /
&atom element="Mn" id=25.2 rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" bmu=-2.3 /
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=28 div2=28 div3=20 tkb=0.0005 /
Iron
Elemental (Delta):
bcc Fe
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=2.83351 /
1
26 0.0 0.0 0.0
&atom element="Fe" rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3s 3p" /
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=27 tkb=0.0005 /
Elemental (fcc-structure):
Fe fcc in Cu lattice constant
&input film=f /
&lattice latsys='cF' a0=6.82 /
1
26 0.0 0.0 0.0
Cobalt
Elemental (Delta):
hcp Cobalt
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.49680 c=4.03081 /
2
27 1.0 1.0 1.0
27 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Co" rmt=2.2 jri=981 lmax=12 lnonsph=6 lo="3p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Nickel
Elemental (Delta):
fcc Ni
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=3.52414 /
1
28 0.0 0.0 0.0
&atom element="Ni" rmt=2.2 jri=981 lmax=12 lnonsph=6 lo="3p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Copper
Elemental (Delta):
fcc copper
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=3.63689 /
1
29 0.0 0.0 0.0
&atom element="Cu" rmt=2.28 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Alternative
Cu bulk
&input film=f /
&lattice latsys='cF' a=6.82 /
1
29 0.0 0.0 0.0
&comp kmax=4.0 /
&kpt div1=13 div2=13 div3=13 /
Fermi-surface: 
(111)-Surface
Cu (111) 7 layers
&input film=t /
&lattice latsys='hP' a=4.824 c=10.0 /
7
29 0.0 0.0 3.0
29 1.0 2.0 2.0
29 2.0 1.0 1.0
29 0.0 0.0 0.0
29 1.0 2.0 -1.0
29 2.0 1.0 -2.0
29 0.0 0.0 -3.0
&factor 3.0 3.0 0.2538071 /
&kpt div1=13 div2=13 div3=1 /
Bandstructure-plot:
Zinc
Elemental (Delta):
hcp Zinc
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.66169 c=5.00397 /
2
30 1.0 1.0 1.0
30 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Zn" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="3d" econfig="[Ne] 3s2 3p6 | 3d10 4s2" /
&comp kmax=4.7 gmaxxc=12.0 gmax=14.0 /
&kpt div1=17 div2=17 div3=13 tkb=0.0005 /
Alternative
Zn bulk
&input inistop=t oldfleur=f cartesian=f /
&lattice latsys='hcp' a0=5.0267 a=1.0 c=1.856 /
2 ! number of atoms
30 1.000000 2.000000 0.250000 ! Z,positions
30 2.000000 1.000000 -0.250000 ! Z,positions
&factor 3.0 3.0 1.0
Compounds:
ZnO:
ZnO (Wurtzite)
&input inistop=t oldfleur=f cartesian=f /
&lattice latsys='hcp' a=6.14 c=9.828 /
4 ! number of atoms
30 1.000000 2.000000 0.000000 ! Z,positions
30 2.000000 1.000000 0.500000 ! Z,positions
8 1.000000 2.000000 0.382300 ! Z,positions
8 2.000000 1.000000 0.882300 ! Z,positions
&factor 3.0 3.0 1.0 /
Bandstructure-plot: 
Gallium
Elemental (Delta):
Ga
Gallium(o)
&input film=f cartesian=T /
&lattice latsys='oC' a0=1.8897269 a=4.56689 b=7.75330 c=4.59978 /
4
31 0 0.15642 0.08120
31 0 0.84358 0.91880
31 0 0.34358 0.58120
31 0 0.65642 0.41880
&atom element="Ga" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="3d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=12 div2= 8 div3=12 tkb=0.0005 /
Germanium
Elemental (Delta):
alpha Ge
&input film=f /
&lattice latsys='cF' a0=2.67247737973 a=4.07419 /
2
32 0.125 0.125 0.125
32 -0.125 -0.125 -0.125
&atom element="Ge" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="3d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=17 tkb=0.0005 /
Arsenic
Elemental (Delta):
As
&input film=f /
&lattice latsys='rho' a0=7.9729138 alpha=53.843117 /
2
33 0.22657 0.22657 0.22657
33 -0.22657 -0.22657 -0.22657
&atom element="As" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="3d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=13 div2=13 div3=13 tkb=0.0005 /
Selenium
Elemental (Delta):
Selenium
&input film=f symor=T /
&lattice latsys='hP' a0=1.8897269 a=4.52464 c=5.04978 /
3
34 0.21903 0 0.33333333333
34 0 0.21903 0.66666666667
34 0.78097 0.78097 0.0
&atom element="Se" rmt=2.2 jri=981 lmax=12 lnonsph=6 lo="3d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 9 div2= 9 div3= 6 tkb=0.0005 /
Bromium
Elemental (Delta):
Bromium(o)
&input film=f cartesian=T /
&lattice latsys='oC' a0=1.8897269 a=8.22860 b=4.22731 c=9.03323 /
4
35 0 0.37574 0.88284
35 0 0.12426 0.38284
35 0 0.87574 0.61716
35 0 0.62426 0.11716
&atom element="Br" rmt=2.1 jri=981 lmax=12 lnonsph=6 lo="3d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 4 div2= 8 div3= 4 tkb=0.0005 /
Krypton
Elemental (Delta):
fcc Kr
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=6.4293 /
1
36 0.0 0.0 0.0
&atom element="Kr" rmt=2.5 jri=981 lmax=12 lnonsph=6 /
&comp kmax=4.5 gmaxxc=11.0 gmax=13.5 /
&kpt div1=15 div2=15 div3=15 tkb=0.0005 /
Rubidium
Elemental (Delta):
bcc rubidium
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=5.67197 /
1
37 0.0 0.0 0.0
&atom element="Rb" rmt=2.5 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=4.5 gmaxxc=11.0 gmax=12.5 /
&kpt div1=19 div2=19 div3=19 tkb=0.0005 /
Strontium
Elemental (Delta):
fcc strontium
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=6.01969 /
1
38 0.0 0.0 0.0
&atom element="Sr" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=21 div2=21 div3=21 tkb=0.0005 /
Yttrium
Elemental (Delta):
hcp Y
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.66051 c=5.67399 /
2
39 1.0 1.0 1.0
39 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Y" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Zirconium
Elemental (Delta):
hcp Zirconium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.23603 c=5.18953 /
2
40 1.0 1.0 1.0
40 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Zr" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Niobium
Elemental (Delta):
bcc Niobium
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=3.32239 /
1
41 0.0 0.0 0.0
&atom element="Nb" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Molybdenum
Elemental (Delta):
bcc Molybdenum
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=3.16930 /
1
42 0.0 0.0 0.0
&atom element="Mo" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Tecnetium
Elemental (Delta):
hcp Technetium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.76187 c=4.41905 /
2
43 1.0 1.0 1.0
43 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Tc" rmt=2.2 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Ruthenium
Elemental (Delta):
hcp Ruthenium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.72661 c=4.30050 /
2
44 1.0 1.0 1.0
44 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Ru" rmt=2.2 jri=981 lmax=12 lnonsph=6 lo="4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Rhodium
Elemental (Delta):
fcc rhodium
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=3.84210 /
1
45 0.0 0.0 0.0
&atom element="Rh" rmt=2.2 jri=981 lmax=12 lnonsph=6 lo="4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Palladium
Elemental (Delta):
fcc palladium
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=3.95315 /
1
46 0.0 0.0 0.0
&atom element="Pd" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Silver
Elemental (Delta):
fcc silver
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=4.16424 /
1
47 0.0 0.0 0.0
&atom element="Ag" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4s 4p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Cadmium
Elemental (Delta):
hcp Cadmium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.03716 c=5.77061 /
2
48 1.0 1.0 1.0
48 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Cd" rmt=2.5 jri=981 lmax=12 lnonsph=6 lo="4d" econfig="[Ar] 4s2 3d10 4p6 | 4d10 5s2" /
&comp kmax=4.7 gmaxxc=12.0 gmax=14.0 /
&kpt div1=17 div2=17 div3=13 tkb=0.0005 /
Indium
Elemental (Delta):
bct In
&input film=f /
&lattice latsys='tI' a0=1.8897269 a=3.29841 c=5.06256 /
1
49 0.0 0.0 0.0
&atom element="In" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="4d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=13 tkb=0.0005 /
Tin
Elemental (Delta):
alpha Sn
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=6.6559537 /
2
50 0.125 0.125 0.125
50 -0.125 -0.125 -0.125
&atom element="Sn" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=17 tkb=0.0005 /
Antimony
Elemental (Delta):
Sb
&input film=f /
&lattice latsys='rho' a0=8.6669374 alpha=57.051774 /
2
51 0.23332 0.23332 0.23332
51 -0.23332 -0.23332 -0.23332
&atom element="Sb" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="4d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=13 div2=13 div3=13 tkb=0.0005 /
Tellurium
Elemental (Delta):
hex Te
&input film=f symor=T /
&lattice latsys='hP' a0=1.8897269 a=4.50788 c=5.96346 /
3
52 0.26966 0 0.33333333333
52 0 0.26966 0.66666666667
52 0.73034 0.73034 0.0
&atom element="Te" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="4d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 9 div2= 9 div3= 5 tkb=0.0005 /
Iodine
Elemental (Delta):
Iodine (o)
&input film=f /
&lattice latsys='oP' a0=1.8897269 a=8.57701 b=4.55422 c=10.18381 /
8
53 0 0.36410 0.87857
53 0 0.13590 0.37857
53 0 0.86410 0.62143
53 0 0.63590 0.12143
53 0.50000 0.86410 0.87857
53 0.50000 0.63590 0.37857
53 0.50000 0.36410 0.62143
53 0.50000 0.13590 0.12143
&atom element="I" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="4d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 8 div2=10 div3= 6 tkb=0.0005 /
Xenon
Elemental (Delta):
fcc Xe
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=7.05482 /
1
54 0.0 0.0 0.0
&atom element="Xe" rmt=2.5 jri=981 lmax=12 lnonsph=6 lo="4d" /
&comp kmax=4.5 gmaxxc=11.5 gmax=13.5 /
&kpt div1=15 div2=15 div3=15 tkb=0.0005 /
Caesium
Elemental (Delta):
bcc Cs
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=6.16153 /
1
55 0.0 0.0 0.0
&atom element="Cs" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=4.5 gmaxxc=11.5 gmax=13.5 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Barium
Elemental (Delta):
bcc barium
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=5.02792 /
1
56 0.0 0.0 0.0
&atom element="Ba" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Hafnium
Elemental (Delta):
hcp Hafnium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.20273 c=5.06493 /
2
72 1.0 1.0 1.0
72 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Hf" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4f 5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Tantalum
Elemental (Delta):
bcc tantalum
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=3.32169 /
1
73 0.0 0.0 0.0
&atom element="Ta" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4f 5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Compounds:
Ta2D:
Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486
&input film=f cartesian=t /
&lattice latsys='oA', a0=1.8897269 a=4.67 b=4.67 c=3.303 /
-2
73 0.2624 0.25 0.25 ! A-centered setting like in #28022
1 0.000 0.00 0.00 ! use H for D
&gen 2 ! as in the int. tables
-1 0 0 0.0 ! for C 2 2 2
0 -1 0 0.0 ! http://www.cryst.ehu.es
0 0 1 0.0
-1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0 / ! we leave out the translation
&atom element="Ta" lo=5p /
&exco xctyp="pz" /
&comp kmax=4.0 gmax=12.0 /
This is a simple example of an A-centered orthorhombic lattice.
Tungsten
Elemental (Delta):
bcc tungsten
&input film=f /
&lattice latsys='cI' a0=1.8897269 a=3.18968 /
1
74 0.0 0.0 0.0
&atom element="W" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Rhenium
Elemental (Delta):
hcp Re
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.77447 c=4.47993 /
2
75 1.0 1.0 1.0
75 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Re" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Osmium
Elemental (Delta):
hcp Osmium
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=2.75895 c=4.35694 /
2
76 1.0 1.0 1.0
76 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Os" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Iridium
Elemental (Delta):
fcc iridium
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=3.87675 /
1
77 0.0 0.0 0.0
&atom element="Ir" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Platinum
Elemental (Delta):
fcc platinum
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=3.97675 /
1
78 0.0 0.0 0.0
&atom element="Pt" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Gold
Elemental (Delta):
fcc gold
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=4.17410 /
1
79 0.0 0.0 0.0
&atom element="Au" rmt=2.3 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Mercury
Elemental (Delta):
bct Hg
&input film=f /
&lattice latsys='tI' a0=1.8897269 a=4.10305 c=3.54831 /
1
80 0.0 0.0 0.0
&atom element="Hg" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5p 5d" econfig="[Kr] 5s2 4d10 4f14 | 5p6 5d10 6s2" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=19 div2=19 div3=19 tkb=0.0005 /
Thallium
Elemental (Delta):
hcp Tl
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.59255 c=5.64195 /
2
81 1.0 1.0 1.0
81 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Tl" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=19 div2=19 div3=13 tkb=0.0005 /
Lead
Elemental (Delta):
fcc Pb
&input film=f /
&lattice latsys='cF' a0=1.8897269 a=5.04386 /
1
82 0.0 0.0 0.0
&atom element="Pb" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
Bismuth
Elemental (Delta):
Bi
rho Bi
&input film=f /
&lattice latsys='rho' a0=9.1623962 alpha=56.484592 /
2
83 0.23374 0.23374 0.23374
83 -0.23374 -0.23374 -0.23374
&atom element="Bi" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="5d" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=13 div2=13 div3=13 tkb=0.0005 /
Elemental:
Bi rhl {exp lattice constant, 2 atom unit cell}
&input inistop=t oldfleur=f /
&lattice latsys='rho' a0=8.976, alpha=57.23 /
2 ! number of atoms
83 0.263941 0.263941 0.263941 ! Z,positions
83 -0.263941 -0.263941 -0.263941 ! Z,positions
&soc 0.0 0.0
Bandstructure: 
Polonium
Elemental (Delta):
cub Po
&input film=f /
&lattice latsys='cP' a0=1.8897269 a=3.34818 /
1
84 0.0 0.0 0.0
&atom element="Po" rmt=2.4 jri=981 lmax=12 lnonsph=6 lo="5d" econfig="[Xe] 4f14 | 5d10 6s2 6p4" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=24 div2=24 div3=24 /
Ytterbium
Elemental input:
Yb fcc bulk
&lattice latsys='cF' a0=1.8897269 a=5.49 /
1
70 0.0 0.0 0.0
&atom element=Yb rmt=2.5 econfig='[Kr] 4d10 | 4f14 5s2 5p6 6s2' lo=5s5p /
&comp kmax=3.5 /
We treat the 5s and 5p states as local orbitals and the 4f with LDA+U
density matrix file: n_mmp_mat
1.9703395169836 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 -0.0014408308808 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 1.9678035740164 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0043960476423 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 1.9710835588552 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 -0.0014408308808 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 1.9692234541878
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
-0.0014408308808 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 1.9710835588552 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0043960476423 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 1.9678035740164 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 -0.0014408308808 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 1.9703395169836 0.0000000000000
In this way the lattice constant is approximated quite reasonably:
Density of states:
Lutetium
Elemental:
hcp Lu
&input film=f /
&lattice latsys='hdp' a0=1.8897269 a=3.52388 c=5.48025 /
2
71 1.0 1.0 1.0
71 -1.0 -1.0 -1.0
&factor 3.0 3.0 4.0 /
&atom element="Lu" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="4f 5s 5p" econfig="[Kr] 4d10 | 4f14 5s2 5p6 5d1 6s2" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=15 tkb=0.0005 /
Proactinium
Elemental:
Pa fcc bulk
&input film=f /
&lattice latsys='cF' a=8.7643 /
1
91 0.0 0.0 0.0
&atom element='Pa' econfig='[Xe] 4f14 5d10 6s2 | 6p6 5f2 6d1 7s2' lo=6p /
&kpt div1=13 div2=13 div3=13 /