[Wien] The radial functions and their derivatives

[fatemeh.mirjani]

Dear Prof.Blaha ;

I’ve extracted the radial wave functions and their derivatives from l2main.F as the following commands:

write(23,*) l
 if (l.le.lomax) then
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))
else
write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l),0.0d0,0.d0,0.0d0,0.d0, & jrj=1,jri(jatom))

I consider :
RRAD1 as the large component of u 
RRAD2 as the small component of u
RADE1 as the large component of u-dot
RADE2 as the small component of u-dot
a1lo(1) as the large component of u for local orbitals when the basis is LAPW 
b1lo(1) as the small component of u for local orbitals when the basis is LAPW
a1lo(2) as the large component of u for local orbitals when the basis is APW 
b1lo(2) as the small component of u for local orbitals when the basis is APW
I sent my files of Silicon for FLEUR group in order to check my code.
1)** They said to me the small component of u is very large and it is not true :
     L=           0
 ir-mesh=           1
 large-u:  1.102180125522720E-003
 small-u: -7.735498187604110E-003
 large-u-dot:  2.278909477844610E-004
 small-u-dot: -1.599420977330620E-003
 large-lo:  0.000000000000000E+000
 small-lo:  0.000000000000000E+000
 ir-mesh=           2
 large-u:  1.116325009962510E-003
 small-u: -7.834772095211469E-003
 large-u-dot:  2.308155978000370E-004
 small-u-dot: -1.619947227415370E-003
 large-lo:  0.000000000000000E+000
 small-lo:  0.000000000000000E+000
 ir-mesh=           3
 large-u:  1.130651423492850E-003
 small-u: -7.935320039537950E-003
 large-u-dot:  2.337777814596430E-004
 small-u-dot: -1.640736902169730E-003
 large-lo:  0.000000000000000E+000
 small-lo:  0.000000000000000E+000
  ..........

2)** another problem is that u-lo large and small components for silicon are always zero and it isn’t reasonable. (for other samples in some points they are non-zero)

Have I made a mistake in extracting the radial functions and their derivatives?

Thanks in advance for your guidelines.

With best regards,
Fatemeh


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|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
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