initial test case for Siesta

H2O/h2o.ORB_INDX

+     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
+ 

H2O/h2o.STRUCT_OUT

+          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

H2O/h2o.XV

+         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

H2O/h2o.alloc

+  
+
+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:                

H2O/h2o.fdf

+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