Examples by Lattice
Cr Inp
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 /
Ag Inp
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 /
Fe Inp
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 /
Mn Inp
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 /
In Inp
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 /
Br Inp
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 /
HBr Inp
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
HgO Inp
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" /
Ta2H Inp
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" /
Ta2H B Inp
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" /
Ta2H C Inp
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" /
PdP2 P Inp
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
PdP2 I Inp
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
PdP2 A Inp
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
PdP2 B Inp
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
B inp
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 /
C inp
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 /
As Inp
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 /
S6 Inp
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)
