[Pw_forum] calculation = "nscf" with CP

[Paolo Giannozzi]

On Thursday 22 December 2005 00:47, Young-Su Lee wrote:

> What worries me is that the results from two versions are different.
> The occupied 4 states are fine and eigenvalues are the same as those
> from self-consistent calculations in both cases.
>
> Ver 2.0 ================================================
>
>                 total energy =       -4.06675 a.u.
> [...]
> Ver 3.0 =================================================
>
>                 total energy =       -4.07598 Hartree a.u.
> [..]
> Is there any significant change from 2.0 to 3.0 ?

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

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy