[Pw_forum] calculation = "nscf" with CP

[Young-Su Lee]

Thank you for the suggestions.

I set tpstab=.false. and set refg and mmx to be identical to ver 2.0,
but it doesn't help.
Even in the case of self-consistent calculation,
average potential is quite different while all other values are almost 
the same.

Inside the subroutine vofrho after

CALL exch_corr_h(nspin,rhog,rhor,rhoc,sfac,exc,dxc)

sum of the elements of rhor is different.
I'm using   C.pbe-rrkjus.UPF and  H.pbe-rrkjus.UPF.


ver 2.0 ==========================================
                total energy =       -8.07495 a.u.
              kinetic energy =        5.42399 a.u.
        electrostatic energy =       -7.34356 a.u.
                         esr =        0.29882 a.u.
                       eself =        7.97885 a.u.
      pseudopotential energy =       -3.09480 a.u.
  n-l pseudopotential energy =        0.11144 a.u.
 exchange-correlation energy =       -3.17201 a.u.
           average potential =       -0.02336 a.u.
                                                                                                                                

                                                                                                                                

                                                                                                                                

                                                                                                                                

 eigenvalues at k-point:  0.000 0.000 0.000
  -16.96   -9.38   -9.38   -9.38


ver 3.0 ==========================================
                total energy =       -8.07495 Hartree a.u.
              kinetic energy =        5.42401 Hartree a.u.
        electrostatic energy =       -7.34357 Hartree a.u.
                         esr =        0.29882 Hartree a.u.
                       eself =        7.97885 Hartree a.u.
      pseudopotential energy =       -3.09481 Hartree a.u.
  n-l pseudopotential energy =        0.11143 Hartree a.u.
 exchange-correlation energy =       -3.17202 Hartree a.u.
           average potential =       -0.02397 Hartree a.u.
                                                                                                                                

                                                                                                                                

                                                                                                                                

   Eigenvalues (eV), kp =   1 , spin =  1
                                                                                                                                

  -16.96   -9.38   -9.38   -9.38
 

>there are many, but hopefully none that changes the results from 
>good to bad! One change that may slightly affect the results is the 
>way pseudopotentials are interpolated. Try to reduce the value of 
>the parameter "refg", controlling the accuracy of the interpolation,
>in namelist &control from its default value 0.05. You should be able
>to find the same results that you find by setting tpstab=.false. (no
>interpolation) in file CPV/pseudopot.f90
>
>Thank you for the minor bugs
>
>Paolo
>
>  
>