[Wien] LDA & LSDA Problem

[Sherif Yehia]

Dear WIEN USER

I am trying to reproduce some of the calculation of a recently published paper at Phys. Rev.(2003) on SmCo5 compound done by WIEN code The author mentioned that he used The Local Density approximation (LDA) where he referred to this reference 

J.P. Perdew and Y. Wang Phys. Rev B45 1324 (1996) for 

calculating Exc.& Potential in Wienk

I Started by doing init_lapw to do the same calculation, I have the switches (5 &13& 14)  choosing switch 5 Says LSDA at the interface and in page 73 in User Guide it  give reference Perdew and  Wang(1992) Phys. Rev B45 13244 ,reparameterization of C-A data, The recommended LDA option. In the same time the generated case.in0  says LDA is option 5.

TOT   5     (5...CA-LDA, 13...PBE-GGA, 14...PW2-GGA)

NR2V      (R2V)

??May be there are some miss understanding in my part and I would

welcome to receive some comments and explanations regarding the 

reference used to develop LDA or LSDA and which  of them is implemented for switch 5  in WIENK.

Thanks all for your time effort and  Patience to answer my  questions

Sherif Yehia


Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.ac.be> wrote:

> > I am having some problems with the force in my calculation.
> > I'm working in a supercell with a cluster of 2 Co-atoms near
substitutional positions in an fcc Ag host (32
> > atoms in the cell), the calculations are performed for a nonmagnetic
case, with spin-orbit-coupling.
>
> Sorry, but you should not use the forces together with spin-orbit
coupling.
>
> This additional term shouzld also give a term for the forces, which is
> not implemented.
>
> Use forces only without SO.


Oops !!? I'm very much surprized, as I don't remember to have heard this
ever before. A quick check of the UG shows no information on this. Is it
possible to put a warning in the UG, and/or to let the code stop when one
tries to use forces with SO? (e.g. scf-cycle refuses to start when -so
and -fc are used simultaneously, AND lapw2c stops whith an error message
when -so is used and FOR is detected in case.in2c)

Stefaan

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