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 /