Examples by Lattice

CrInp

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 /

AgInp

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 /

FeInp

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 /

MnInp

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 /

InInp

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 /

BrInp

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 /

HBrInp

HBr oF (ICSD # 28842)

&input film=f cartesian=t /

&lattice latsys='oF', a0=1.889727, a=5.5550, b=5.6400, c=6.0630  /

-2
 1 0.0 0.0 0.0
35 0.0 0.0 0.5

&gen 3                          ! in this example the generators
 -1  0  0   0.0                 ! are not necessary, the number of
  0  1  0   0.0                 ! atoms should then be "2"
  0  0  1   0.0

  1  0  0   0.0                 ! as in the int. tables
  0 -1  0   0.0                 ! F m m m(69)
  0  0  1   0.0                 ! http://www.cryst.ehu.es

  1  0  0   0.0
  0  1  0   0.0
  0  0 -1   0.0 /               ! we leave out the centering translation

HgOInp

HgO   from ICSD database (http://icsd.fiz-karlsruhe.de/)  #16627

&input film=f cartesian=t /

! 3.311 5.526 3.526 90. 90. 90.
&lattice latsys='oI', a0=1.8897269 a=3.311 b=5.526 c=3.526 /

 -2
80 0.000  0.00    0.00
 8 0.0    0.5     0.17

&gen 2                          ! (generators not really necessary)
 -1  0  0   0.0
  0  1  0   0.0                 ! as in the int. tables
  0  0  1   0.0                 ! for I m m 2(44)

 -1  0  0   0.0
  0 -1  0   0.0
  0  0  1   0.0 /               ! we leave out the translation

&atom element="Hg"  lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /

Ta2HInp

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" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /

Ta2HBInp

Ta2D  from ICSD database #61486 but with oB setting 

&input film=f cartesian=t /

&lattice latsys='oB', a0=1.8897269 a=4.67 b=4.67 c=3.303 /

 -2
73 0.25   0.2624 0.25             ! B centered setting
 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" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /

Ta2HCInp

Ta2D  from ICSD database #61486 but with oC setting

&input film=f cartesian=t /

&lattice latsys='oC', a0=1.8897269 a=4.67 b=3.303 c=4.67 /

 -2
73 0.25   0.25   0.2624         ! C centered setting
 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" rmt=2.3 jri=981 lmax=12 lnonsph=6 lo="5s 5p" /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" /

PdP2PInp

PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms)

! C 1 2/c 1 (15): 6.7787 5.8570 5.8740 90.000 121.769 90.000
! Pd    1       +0.00   4c      0.2500  0.2500  0.0000  0.3220
! P     1       +0.00   8f      0.1886  0.1237  0.3349  0.1620

&input film=f cartesian=f /

&lattice latsys='mP' a0=1.889727, a=5.8740, b=6.7787, c=5.8570, gamma=121.769 /

12
46 0.0000 0.2500  0.2500
46 0.0000 -.2500  -.2500
46 0.5000 0.7500  0.2500
46 0.5000 0.2500  -.2500
15 0.3349 0.1886  0.1237
15 -.3349 -.1886  -.1237
15 0.1651 -.1886  0.1237
15 -.1651 0.1886  -.1237
15 0.3349 0.6886  0.6237
15 -.3349 -.6886  -.6237
15 0.1651 -.6886  0.6237
15 -.1651 0.6886  -.6237

PdP2IInp

PdP2 (mI) from ICSD database # 48163 (published data)

! I 1 2/c 1 setting: 6.207 5.857 5.874 90. 111.80 90.
! Pd    1       +0.00   4d      0.25    0.75   0.25
! P     1       +0.00   8f      0.1886  0.1237 0.3537

&input film=f cartesian=t /

&lattice latsys='mI' a0=1.889727, a=5.874, b=6.207, c=5.857, gamma=111.8 /

-2
46 0.2500 0.2500  0.7500
15 0.3537 0.1886  0.1237

&gen 2                          ! as in the int. tables
 -1  0  0   0.5                 ! for   I 1 2/c 1(15)
  0 -1  0   0.0                 ! but now I 1 1 2/a
  0  0  1   0.0

 -1  0  0   0.0
  0 -1  0   0.0
  0  0 -1   0.0 /               ! inversion

PdP2AInp

PdP2 (mA)  from ICSD database # 48163 (standardized data)

! C 1 2/c 1 (15): 6.7787 5.8570 5.8740 90.000 121.769 90.000
! Pd    1       +0.00   4c      0.2500  0.2500  0.0000  0.3220
! P     1       +0.00   8f      0.1886  0.1237  0.3349  0.1620

&input film=f cartesian=t /

&lattice latsys='mA' a0=1.889727, a=5.8740, b=6.7787, c=5.8570, gamma=121.769 /

-2
46 0.0000 0.2500  0.2500
15 0.3349 0.1886  0.1237

&gen 2                          ! as in the int. tables
 -1  0  0   0.5                 ! for   A 1 1 2/a (15)
  0 -1  0   0.0                 ! http://www.cryst.ehu.es
  0  0  1   0.0

 -1  0  0   0.0
  0 -1  0   0.5
  0  0 -1   0.5 /               ! inversion

PdP2BInp

PdP2 (mB)  from ICSD database # 48163 (standardized data)

! C 1 2/c 1 (15): 6.7787 5.8570 5.8740 90.000 121.769 90.000
! Pd    1       +0.00   4c      0.2500  0.2500  0.0000  0.3220
! P     1       +0.00   8f      0.1886  0.1237  0.3349  0.1620

&input film=f cartesian=t /

&lattice latsys='mB' a0=1.889727, a=6.7787, b=5.8740, c=5.8570, gamma=121.769 /

-2
46  0.2500 0.0000 0.2500
15  0.1886 0.3349 0.1237

&gen 2                          ! as in the int. tables
 -1  0  0   0.0                 ! for   B 1 1 2/b (15)
  0 -1  0   0.5                 ! http://www.cryst.ehu.es
  0  0  1   0.0

 -1  0  0   0.5
  0 -1  0   0.0
  0  0 -1   0.5 /               ! inversion

Binp

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 /

Cinp

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 /

AsInp

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 /

S6Inp

S6 (ICSD # 40021)

&input film=f cartesian=t /

&lattice latsys='hR2', a0=1.889727, a=10.8180, c=4.2800 /

-1
16 0.0428 0.1882 0.1055

&gen 2                          ! as in the int. tables
  0 -1  0   0.0                 ! for R -3 H(148)
  1 -1  0   0.0                 ! http://www.cryst.ehu.es
  0  0  1   0.0

 -1  0  0   0.0                 ! we leave out the translation
  0 -1  0   0.0
  0  0 -1   0.0 /               ! (and identity op)