[Wien] Wave function

[fatemeh.mirjani]

No, for ir=1,781 there are 8 radial wave function which are related to large and small components (relativistic) and their derivatives and the next data are related to LAPW and APW basis.
These 8 radial wave function should multiply to 8 quantities in case.almblm to extract the wave function as well as multiplication in spherical harmonis.

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
>>
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
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