Commit 02c598c0 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

initial test case for Siesta

parent 1c7fa1cb
23 23 = orbitals in unit cell and supercell. See end of file.
io ia is spec iao n l m z p sym rc isc iuo
1 1 1 O 1 2 0 0 1 F s 3.305 0 0 0 1
2 1 1 O 2 2 0 0 2 F s 2.479 0 0 0 2
3 1 1 O 3 2 1 -1 1 F py 3.937 0 0 0 3
4 1 1 O 4 2 1 0 1 F pz 3.937 0 0 0 4
5 1 1 O 5 2 1 1 1 F px 3.937 0 0 0 5
6 1 1 O 6 2 1 -1 2 F py 2.542 0 0 0 6
7 1 1 O 7 2 1 0 2 F pz 2.542 0 0 0 7
8 1 1 O 8 2 1 1 2 F px 2.542 0 0 0 8
9 1 1 O 9 2 2 -2 1 T Pdxy 3.937 0 0 0 9
10 1 1 O 10 2 2 -1 1 T Pdyz 3.937 0 0 0 10
11 1 1 O 11 2 2 0 1 T Pdz2 3.937 0 0 0 11
12 1 1 O 12 2 2 1 1 T Pdxz 3.937 0 0 0 12
13 1 1 O 13 2 2 2 1 T Pdx2-y2 3.937 0 0 0 13
14 2 2 H 1 1 0 0 1 F s 4.709 0 0 0 14
15 2 2 H 2 1 0 0 2 F s 3.760 0 0 0 15
16 2 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 16
17 2 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 17
18 2 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 18
19 3 2 H 1 1 0 0 1 F s 4.709 0 0 0 19
20 3 2 H 2 1 0 0 2 F s 3.760 0 0 0 20
21 3 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 21
22 3 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 22
23 3 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 23
Column codes:
io = Orbital index in supercell
ia = Atom to which orbital belongs
is = Atomic species index
spec = Atomic species label
iao = Orbital index within atom
n = Principal quantum number
l = Angular mumentum quantum number
m = Magnetic quantum number of (real) orbital:
m<0 => sin(m*phi), m>=0 => cos(m*phi)
z = Zeta index of orbital
p = Is this a polarization orbital? (False|True)
sym = Symmetry name of real orbital
rc = Cutoff radius of orbital (Bohr)
isc = Unit cell indexes to which orbital belongs:
center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
iuo = Equivalent orbital in first unit cell
7.147557908 0.000000000 0.000000000
0.000000000 5.677525022 0.000000000
0.000000000 0.000000000 5.482157908
3
1 8 0.000000000 0.000000000 0.000000000
2 1 0.105910300 0.103213988 0.000000000
2 1 -0.105910300 0.103213988 0.000000000
13.506932289 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 10.728971633 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 10.359781147 0.000000000 0.000000000 0.000000000
3
1 8 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
2 1 1.430523246 1.107379950 0.000000000 0.000000000 0.000000000 0.000000000
2 1 -1.430523246 1.107379950 0.000000000 0.000000000 0.000000000 0.000000000
Allocation summary at 2016/07/04 19:42:24.680 +02:00
Present memory allocation: 0.000000 MB
Maximum memory allocation: 0.000000 MB
Occurred after allocating:
In routine:
SystemName Water molecule
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
xc.functional GGA
xc.authors PBE
\ No newline at end of file
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