Commit a89cf6e1 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer

Update symmetries.md (subscripts)

parent afa65c76
#Examples by Lattice #Examples by Lattice
#CrInp #Cr Inp
``` ```
bcc Cr bcc Cr
...@@ -17,7 +17,7 @@ bcc Cr ...@@ -17,7 +17,7 @@ bcc Cr
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=24 div2=24 div3=24 tkb=0.0005 / &kpt div1=24 div2=24 div3=24 tkb=0.0005 /
``` ```
#AgInp #Ag Inp
``` ```
fcc silver fcc silver
...@@ -32,7 +32,7 @@ fcc silver ...@@ -32,7 +32,7 @@ fcc silver
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 / &kpt div1=25 div2=25 div3=25 tkb=0.0005 /
``` ```
#FeInp #Fe Inp
``` ```
bcc Fe bcc Fe
...@@ -47,7 +47,7 @@ bcc Fe ...@@ -47,7 +47,7 @@ bcc Fe
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=27 tkb=0.0005 / &kpt div1=27 div2=27 div3=27 tkb=0.0005 /
``` ```
#MnInp #Mn Inp
``` ```
tet manganese tet manganese
...@@ -64,7 +64,7 @@ tet manganese ...@@ -64,7 +64,7 @@ tet manganese
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 / &comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=28 div2=28 div3=20 tkb=0.0005 / &kpt div1=28 div2=28 div3=20 tkb=0.0005 /
``` ```
#InInp #In Inp
``` ```
bct In bct In
...@@ -79,7 +79,7 @@ bct In ...@@ -79,7 +79,7 @@ bct In
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=13 tkb=0.0005 / &kpt div1=17 div2=17 div3=13 tkb=0.0005 /
``` ```
#BrInp #Br Inp
``` ```
Bromium(o) Bromium(o)
...@@ -97,7 +97,7 @@ Bromium(o) ...@@ -97,7 +97,7 @@ Bromium(o)
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 4 div2= 8 div3= 4 tkb=0.0005 / &kpt div1= 4 div2= 8 div3= 4 tkb=0.0005 /
``` ```
#HBrInp #HBr Inp
``` ```
HBr oF (ICSD # 28842) HBr oF (ICSD # 28842)
...@@ -122,7 +122,7 @@ HBr oF (ICSD # 28842) ...@@ -122,7 +122,7 @@ HBr oF (ICSD # 28842)
0 1 0 0.0 0 1 0 0.0
0 0 -1 0.0 / ! we leave out the centering translation 0 0 -1 0.0 / ! we leave out the centering translation
``` ```
#HgOInp #HgO Inp
``` ```
HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627 HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627
...@@ -148,7 +148,7 @@ HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627 ...@@ -148,7 +148,7 @@ HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#Ta2HInp #Ta<sub>2</sub>H Inp
``` ```
Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486 Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486
...@@ -173,7 +173,7 @@ Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486 ...@@ -173,7 +173,7 @@ Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#Ta2HBInp #Ta<sub>2</sub>H B Inp
``` ```
Ta2D from ICSD database #61486 but with oB setting Ta2D from ICSD database #61486 but with oB setting
...@@ -198,7 +198,7 @@ Ta2D from ICSD database #61486 but with oB setting ...@@ -198,7 +198,7 @@ Ta2D from ICSD database #61486 but with oB setting
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#Ta2HCInp #Ta<sub>2</sub>H C Inp
``` ```
Ta2D from ICSD database #61486 but with oC setting Ta2D from ICSD database #61486 but with oC setting
...@@ -223,7 +223,7 @@ Ta2D from ICSD database #61486 but with oC setting ...@@ -223,7 +223,7 @@ Ta2D from ICSD database #61486 but with oC setting
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#PdP2PInp #PdP<sub>2</sub> P Inp
``` ```
PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms) PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms)
...@@ -249,7 +249,7 @@ PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms) ...@@ -249,7 +249,7 @@ PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms)
15 0.1651 -.6886 0.6237 15 0.1651 -.6886 0.6237
15 -.1651 0.6886 -.6237 15 -.1651 0.6886 -.6237
``` ```
#PdP2IInp #PdP<sub>2</sub> I Inp
``` ```
PdP2 (mI) from ICSD database # 48163 (published data) PdP2 (mI) from ICSD database # 48163 (published data)
...@@ -274,7 +274,7 @@ PdP2 (mI) from ICSD database # 48163 (published data) ...@@ -274,7 +274,7 @@ PdP2 (mI) from ICSD database # 48163 (published data)
0 -1 0 0.0 0 -1 0 0.0
0 0 -1 0.0 / ! inversion 0 0 -1 0.0 / ! inversion
``` ```
#PdP2AInp #PdP<sub>2</sub> A Inp
``` ```
PdP2 (mA) from ICSD database # 48163 (standardized data) PdP2 (mA) from ICSD database # 48163 (standardized data)
...@@ -299,7 +299,7 @@ PdP2 (mA) from ICSD database # 48163 (standardized data) ...@@ -299,7 +299,7 @@ PdP2 (mA) from ICSD database # 48163 (standardized data)
0 -1 0 0.5 0 -1 0 0.5
0 0 -1 0.5 / ! inversion 0 0 -1 0.5 / ! inversion
``` ```
#PdP2BInp #PdP<sub>2</sub> B Inp
``` ```
PdP2 (mB) from ICSD database # 48163 (standardized data) PdP2 (mB) from ICSD database # 48163 (standardized data)
...@@ -324,7 +324,7 @@ PdP2 (mB) from ICSD database # 48163 (standardized data) ...@@ -324,7 +324,7 @@ PdP2 (mB) from ICSD database # 48163 (standardized data)
0 -1 0 0.0 0 -1 0 0.0
0 0 -1 0.5 / ! inversion 0 0 -1 0.5 / ! inversion
``` ```
#Binp #B inp
``` ```
B (tricl) (APW+lo used for actual calculation) B (tricl) (APW+lo used for actual calculation)
...@@ -350,7 +350,7 @@ B (tricl) (APW+lo used for actual calculation) ...@@ -350,7 +350,7 @@ B (tricl) (APW+lo used for actual calculation)
&comp kmax=4.5 gmaxxc=12.0 gmax=13.5 / &comp kmax=4.5 gmaxxc=12.0 gmax=13.5 /
&kpt div1=10 div2= 10 div3= 6 tkb=0.0005 / &kpt div1=10 div2= 10 div3= 6 tkb=0.0005 /
``` ```
#Cinp #C inp
``` ```
grahite C (APW+lo used for actual calculation) grahite C (APW+lo used for actual calculation)
...@@ -369,7 +369,7 @@ grahite C (APW+lo used for actual calculation) ...@@ -369,7 +369,7 @@ grahite C (APW+lo used for actual calculation)
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 / &comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=16 div2=16 div3= 6 tkb=0.0005 / &kpt div1=16 div2=16 div3= 6 tkb=0.0005 /
``` ```
#AsInp #As Inp
``` ```
As As
...@@ -385,7 +385,7 @@ As ...@@ -385,7 +385,7 @@ As
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=13 div2=13 div3=13 tkb=0.0005 / &kpt div1=13 div2=13 div3=13 tkb=0.0005 /
``` ```
#S6Inp #S<sub>6</sub> Inp
``` ```
S6 (ICSD # 40021) S6 (ICSD # 40021)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment