[Wien] Wave function

[Sergio Yanuen Rodriguez]

Dear Professor Blaha

thank you for your valuable help, what is written in the columns is
u(r,E_{1,l}), u-dot(r,E_{1,l}) and u(r,E_{2,l}), Am I right?

Thank you

Sergio Y. Rodriguez
Physics Department
Texas A&M University

> First line gives "atom and radial mesh parameters" (r_i=r0*exp((i-1)*dx)
> second the "l" value.
>
>       IF(MODUS.EQ.'ALM  ') then
>          write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom)
>          do l=0,lmax2
>             write(23,*) l
> ....
>                write(23,4646)
> (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &
> a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l),jrj=1,jri(jatom))
>
> Do you understand what is printed in the columns ? (large and small
> component of u and u-dot and local orbitals)
>
> Is it clear how large and small components should be used ? (search for
> "CIN" in l2main.F)
>
> Sergio Yanuen Rodriguez schrieb:
>> Dear Wien2k users
>>
>> I am trying to obtain the wavefunction for the conduction band, I
>> already
>> have the case.almblm and case.radwf files, the case.radwf gives u and
>> udot, Does any one know what do the first two lines mean?
>>
>> The case.radwf looks like this
>>
>> -->   1 781   0.0001000000   0.0129828604   2.5000000000
>> -->           0
>>        0.4016549624E-02    0.0000000000E+00    0.1225447025E-02
>>       -0.3587879885E-01    0.0000000000E+00    0.0000000000E+00
>>        0.4064426145E-02    0.0000000000E+00    0.1240054124E-02
>>       -0.3630646743E-01    0.0000000000E+00    0.0000000000E+00
>>        0.4112873345E-02    0.0000000000E+00    0.1254835338E-02
>>       -0.3673923374E-01    0.0000000000E+00    0.0000000000E+00
>>        0.4161773923E-02    0.0000000000E+00    0.1269754875E-02
>>       -0.3717717616E-01    0.0000000000E+00    0.0000000000E+00
>>        0.4210991805E-02    0.0000000000E+00    0.1284771217E-02
>>         .
>>         .
>>         .
>>
>> Thank you for your help
>>
>> Sergio Y. Rodriguez
>> Physics Department
>> Texas A&M University
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>