[CPMD-list] Help generating US PsP wanted

[Eyvaz Isaev]

Dear all,

As it was mentioned in my previous mail I would like
to use Vanderbilt type PsPs in my calculations. There
is another reason to do it:
I am using another code for phonon calculation for
transition metals and their alloys. This code also has
an interface for Vanderbilt PsPs.
Unfortunately, the PsPs database for this code is not
complete, and I have to generate them for myself. Of
course, I have the source code to generate them
(Thanks David!), and  little experience using the
code. For example, generated PsP for Nb gave very good
phonon spectrum. 
But PsP for Zr could not reproduce pecularity of the
band structure near the  A point, where the 3-rd and
4-th bands are filled partially.
It is pitty that it was reproduced by means of LMTO47
code. The phonon spectrum of Zr for selected k-points
are not good, too.

So, I would like ask you to share your experience
generating Ultrasoft
PsPs with me. I would also be appreciated receiveng
any comments, input files
concerning this problem.

Thank you in advance.

Eyvaz.

Theoretical Physics Department
Moscow Steel and Alloys Institute

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