#sk.write()
#compare_tables('Au_Au.par','Au_Au_NR.par',s1='Au',s2='Au',screen=False)
lst=[('C','C',1.85*1.46,1.85*1.46),\
('C','H',1.85*1.46,1.85*0.705),\
('Na','C',1.85*2.9,1.85*1.46),\
('O','H',1.85*1.38,1.85*0.705),\
('Mg','O',1.85*1.41/0.529177,1.85*1.38),\
('Na','O',1.85*2.9,1.85*1.38),\
('H','H',1.85*0.705,1.85*0.705)]
for s1,s2,r01,r02 in lst:
e1=KSAllElectron(s1,nodegpts=500,confinement={'mode':'quadratic','r0':r01})
e1.run()
if s1==s2:
e2=e1
else:
e2=KSAllElectron(s2,confinement={'mode':'quadratic','r0':r02})
e2.run()
sk=SlaterKosterTable(e1,e2)
sk.run(1E-3,12,10) #,ntheta=20,nr=20)
sk.write()
file='%s_%s.par' %(s1,s2)
#compare_tables( param+'/'+file,file,s1,s2,screen=False)
plot_table(file,s1=s1,s2=s2,screen=True,der=0)
plot_table(file,s1=s1,s2=s2,screen=True,der=1)
from hotbit.parametrization import KSAllElectron, SlaterKosterTable
atom = KSAllElectron(
'C',
xc='PBE',
confinement={
'mode': 'Woods-Saxon',
'r0': 8.,
'a': 4.,
'W': 0.75
},
)
atom.run()
atom.plot_Rnl()
table = SlaterKosterTable(atom, atom)
table.run(R1=1, R2=10, N=3, ntheta=50, nr=10)
table.plot()
from hotbit.parametrization import KSAllElectron, SlaterKosterTable
atom = KSAllElectron('C',
convergence={
'density': 1E-1,
'energies': 1E-1
},
txt='/dev/null')
atom.run()
table = SlaterKosterTable(atom, atom, txt='/dev/null')
table.run(R1=1, R2=10, N=3, ntheta=50, nr=10, wflimit=1E-7)
