Hi,
I have the coordination produced by the Material Studio software.
File is :Au111 2 layers 3X3 Vacuum thickness 15Ang
•PBC 8.6514 8.6514 17.3546 90.0000 90.0000 120.0000 (P1)
•Au1 0.000000000 0.000000000 2.354607603 XXXX 1 xx
•Au2 1.441896793 0.832479501 -0.000000000 XXXX 1 xx
•Au3 2.883793586 0.000000000 2.354607603 XXXX 1 xx
•Au4 4.325690379 0.832479501 -0.000000000 XXXX 1 xx
•Au5 5.767587171 -0.000000000 2.354607603 XXXX 1 xx
•Au6 7.209483964 0.832479501 -0.000000000 XXXX 1 xx
•Au7 -1.441896793 2.497438504 2.354607603 XXXX 1 xx
•Au8 -0.000000000 3.329918006 0.000000000 XXXX 1 xx
•Au9 1.441896793 2.497438504 2.354607603 XXXX 1 xx
•Au10 2.883793586 3.329918006 0.000000000 XXXX 1 xx
•Au11 4.325690379 2.497438504 2.354607603 XXXX 1 xx
•Au12 5.767587171 3.329918006 -0.000000000 XXXX 1 xx
•Au13 -2.883793586 4.994877009 2.354607603 XXXX 1 xx
•Au14 -1.441896793 5.827356510 0.000000000 XXXX 1 xx
•Au15 -0.000000000 4.994877009 2.354607603 XXXX 1 xx
•Au16 1.441896793 5.827356510 0.000000000 XXXX 1 xx
•Au17 2.883793586 4.994877009 2.354607603 XXXX 1 xx
•Au18 4.325690379 5.827356510 0.000000000 XXXX 1 xx
I changed it into Siesta style
LatticeConstant 8.6514 Ang
Latticeparameters
1 1 2.0059 90. 90. 120.
Can the constant and parameters decide the supercell? And How to change it
into Lattice vectors,
I tried two kinds
1) inputfile
LatticeConstant 8.6514 Ang
%block LatticeVectors
-0.500000 0.866025404 0.00000000
0.0000000 1.00000000 0.00000000
0.00000000 0.00000000 2.00598747
%endblock LatticeVectors
outputfile：
Naive supercell factors: 3 3 2 (How to calculate it ?)
Auxiliary supercell needs to be larger than naive one...
*** Auxiliary supercell is more than twice as big!
superc: Internal auxiliary supercell: 5 x 4 x 2 = 40
superc: Number of atoms, orbitals, and projectors: 1320 6240 16120
2) inputfile
LatticeConstant 8.6514 Ang
%block LatticeVectors
1.000000 0.000000 0.000000
-0.500000 0.866025 0.000000
0.000000 0.000000 2.00598747
%endblock LatticeVectors
outputfile:
siesta: k-grid: Number of k-points = 13
siesta: k-grid: Cutoff (effective) = 8.677 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 5 0 0 0.000
siesta: k-grid: 0 5 0 0.000
siesta: k-grid: 0 0 1 0.000
Naive supercell factors: 3 3 2
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 594 2808 7254
Which Lattice vector is the right one? and why the Internal auxiliary
supercell is different?
Thank you very much!!
Fen Hong
