[Wien] setrmt_lapw #5

[John Rundgren]

Dear Gavin,
Great idea to create asapot.f. Many thanks.

A modified subroutine also extends clm: asa_rho_pot.f where CVOUTx
statements are accompanied by RHOx statements in the following way,
      allocate(RHOx(jrx(JATOM),ncom+3),CVOUTx(jrx(JATOM),ncom+3))
      RHOx=0.d0
      RHOx(jj,1)=RHO(1)
      CVOUTx=(0.d0,0.d0)

      RHOx(jj,LM1)=RHOx(jj,LM1) + RHOK(J)*BES(L)*YKA(LMMULT1)
      CVOUTx(jj,LM1)=CVOUTx(jj,LM1) + POTK(J)*BES(L)*YKA(LMMULT1)

      clm(jj,LM1,JATOM)=pi*(4.d0*pi)*RHOx(jj,LM1)*IMAG**L
      V(jj,LM1,JATOM)=(4.d0*pi)*CVOUTx(jj,LM1)*IMAG**L*VOUTF

      deallocate(CVOUTx,RHOx)
Value and gradient of rho4pir2=clm(jj,1,JATOM) look perfectly
continuous. I have not tested RHOx(jj,LM1) with LM>1.

Another problem is to choose rext(JATOM) in an intrinsic way. The
following two conditions work impeccably together with Mattheiss's
superposition method and LEED applications:
 
      Q(JATOM) = sum_R0^R(jj) clm(jj,1,JATOM)
      grad = V(jj,1,JATOM)-V(jj-1,1,JATOM)
      if(Q(JATOM)>=Z(JATOM).or.grad<0.d0)then
        rext(JATOM)=R(jj)
        exit
      endif
Since the ASA sphere donates electrons to the interstice, it is probable
that Q(JATOM) is <Z(JATOM). It is unlikely that V bends over into
another atom.

Best regards,
John


On Tue, 2012-10-09 at 13:33 -0600, Gavin Abo wrote:
> Thanks Prof. Blaha, after your explanation, I was able to reproduce 
> John's plot with the attached subroutine called from lapw0.
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