6.12615 5.62330
1.00000 1.00000
n=6 2 1 E 135.64896 4.82387
5.14075
1.00000
%EndBlock PAO.Basis
""")
URLbase = "http://fisica.ehu.es/ag/siesta-psffiles/"
urllib.urlretrieve(URLbase + "Pb.psf", "Pb.psf")
cell = Num.array([ [0.5,0.5,0.0], [0.5,0.0,0.5], [0.0,0.5,0.5]])
cell = 4.89*cell
atoms = ListOfAtoms([Atom('Pb', (0.0,0.0,0.0))], cell=cell, periodic=1)
for i in range(len(cutoffs)):
cutoff = cutoffs[i]
print i, cutoff
a = Siesta(executable="$HOME/bin/siesta-2.6.9") # Initialize object
### a.SetOption("FilterCutoff"," 100.0 Ry") # Optional Filtering
a.SetOption("Meshcutoff", str(cutoff)+" Ry")
a.SetOption("%include"," basis.fdf")
energy[i], dum, dum2 = a.run(atoms) # Run Siesta and get the (free)energy
#
# Plot
#
p.add(biggles.Curve(cutoffs[:],energy[:]))
p.show()
os.chdir(orig_dir)
f.close()
label = os.path.basename(pseudo_file[:-len(".psf")])
pseudo_file = os.path.abspath(pseudo_file)
print "Processing ", pseudo_file
print "Element label, symbol: ", label, symbol
a=10.0 # Default box length in Ang
cell=Num.array([(a, 0, 0),
(0, a, 0),
(0, 0, a)])
a = Siesta(executable="$HOME/bin/siesta-test") # Initialize object
a.SetOption("DM.NumberPulay","3")
a.SetOption("DM.UseSaveDM","T")
a.SetOption("UseSaveDM","T")
a.SetOption("Meshcutoff", str(cutoff)+" Ry")
#
# Make sure that your fdf has been patched to allow long %include filenames
#
a.SetOption("%include",basis_file)
m=20 # Number of displacements to try
disps=Num.zeros(m,Num.Float)
energy=Num.zeros(m,Num.Float)
output_file=os.path.abspath(label+".eggbox."+str(cutoff))
print "The output will be in file: ", output_file
