[Wien] Potential Output: Muttin-Tin

[R.K.Thapa]

Dear Tyson,
I am sending here the few steps which I had used in calculating  V(r) against r.
(1) Prepare UNIT 9 :
     (a) Charge density by modifying case.in2  (change EMIN fromm -9 to -1.
    (b) Potential : modifying case.in0 (change NR2v to R2v
    RUN  x lapw0
(2) If you have spin polarised system and you want to add or subtract electron density of UP and DOWN spins :
     (a) Prepare UNIT 11 and modify case.in2 (change EMIN from -9 to -1).
    (b) RUN x lapw2 -dn
    (c) In this case after RHO or DIFF the switches ADD or SUB should be inserted (after COL4) in file case.in5.
(3)Adjusting case.in5.:
     x lapw5 : if you have not modified lapw5.def
     lapw5 lapw5.def if you have modified lapw5.def
   In line 5, 100 100 for two dimensional plot (see file  cae.rho)
                  100 1 for one dimensional plot (see file case.rho_onedim)
    In line 7, change TOT(default) to VAL (Total Potenmtial)
I have generated  the one dimensional potential for few cases.
Best wishes,
R.K.Thapa


"Tyson, Trevor" wrote:

> Dear Users:
>     Can someone tell me how to  extract the muffin-tin form of a spin polarized potential from the Wien output? That is to say, how do I obtain the spherically averaged atomic potentials (including the exchange correlation potential) and the volume averaged interstitial potential.  Thanks.
>
> Trevor
>
> P.S.
> I would like to get V(r) vs r for the atomic potentials.
>
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