def PlotConvergence(filename):
"""
this function only serves to plot the energy vs. time for a calculation
to visualize convergence.
"""
file,ext=os.path.splitext(filename)
file=file+'.txt'
try:
f=open(file,'r')
except:
print "that text file (%s) doesn't exist!" % file
sys.exit()
regexp=re.compile('DFT:\s+\d+')
times,energies=[],[]
for line in f.readlines():
if regexp.search(line):
fields=line.split()
times.append(string.atof(fields[1]))
energies.append(string.atof(fields[3]))
data1=Data(x=times,y=energies)
p=GracePlot()
p.plot(data1)
data=Data(e,d+(7-i)*offset,
line=Line(color=black),
symbol=Symbol(symbol=None),
legend='data')
fdata=Data(ef,df+(7-i)*offset,
line=Line(filltype=1,
color=black,
fillcolor=10-i),
legend='fdata')
DataSets.append(data)
DataSets.append(fdata)
p.plot(DataSets)
p.xlabel('E-E\sF\N (eV)')
p.ylabel('Density of States (arbitrary units)')
p.xaxis(-10,5,
label=Label(font=6),
tick=Tick(TickLabel=TickLabel(font=6)))
p.yaxis(0,35,
label=Label(font=6),
tick=Tick(TickLabel=TickLabel(font=6)))
p._send('xaxis label font 6')
for i in range(len(list)):
p.text(labels[i],x=1.5,y=(7.0-i)*offset+0.5,charsize=1.5,font=6)
from Numeric import *
ed=[-2.44, -2.60, -2.74, -2.84, -3.00, -3.12, -3.18, -3.16]
ed.reverse()
labels=['Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni' ,'Pt']
xvalues=range(len(ed))
p=GracePlot(3,4.0)
p.SetView(xmin=0.15,xmax=0.95,ymin=0.12,ymax=1.2)
d=Data(xvalues,ed,
symbol=Symbol(symbol=circle,fillcolor=black,size=1.4),
line=Line(linestyle=0))
p.plot(d)
p.xaxis(tick=Tick(SpecialTicks=SpecialTicks((0, 'Ti'), (1, 'V'), (2, 'Cr'), (3, 'Mn'), (4, 'Fe'), (5, 'Co'), (6, 'Ni'), (7, 'Pt'))))
p.text(x=0,y=-2.45,string='(a.)',font=2,charsize=1.6)
p.redraw()
p.xlabel('Subsurface Metal')
p.ylabel('d-band center (eV)')
p.save('figure_1a.eps')
p.save('figure_1a.pdf')
p.save('figure_1a.agr')
