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()
Пример #2
0
from hotbit.parametrization import SlaterKosterTable
from hotbit.parametrization import KSAllElectron
from util import plot_table
from hotbit import Element
from pickle import load
import pylab as pl
from box.data import data

e1=KSAllElectron('C',confinement={'mode':'quadratic','r0':5.04})
e1.run()
e2=KSAllElectron('H',confinement={'mode':'quadratic','r0':5.04})
e2.run()


sk=SlaterKosterTable(e1,e2)
sk.run(1,15,20,ntheta=50,nr=25)
sk.write()
plot_table('C_H.par',screen=True)   

    
        
        
Пример #3
0
#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)
        
Пример #4
0
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)        
    
        
    
        
    x=[]
    t=[]
    tlist=[10,20,40,60,100,200,300,400,500,501]
    #rlist=[10,20,40,50,100,200]
    
    
    
    for ntheta in tlist:
        if ntheta!=501:
            nr=10000/ntheta
        else:
            nr=200
        #for nr in rlist:
        #x.append(ntheta*nr)
        #t.append(ntheta)
        sk=SlaterKosterTable(e1,e2)
        sk.run(4,4,1,ntheta=ntheta,nr=nr)
        r,table=sk.get_table()
        y.append([table[0][0,5],table[0][0,6],table[0][0,8],table[1][0,8],table[0][0,9]])
            
    y=np.array(y)     
    #t=np.array(t)
    for i in range(5): 
        #pl.scatter(x,y[:,i]-y[-1,i],s=t)        
        pl.plot(tlist,abs(y[:,i]-y[-1,i]))        
    pl.axhline()    
    pl.show()    

# convergence as a number of grid points with fixed ntheta/nr
if True:    
    y=[]
Пример #6
0
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)