[Pw_forum] Pseudopotential for Titanium (Ti)

Axel Kohlmeyer akohlmey at gmail.com
Mon Sep 30 16:58:02 CEST 2013

On Mon, Sep 30, 2013 at 4:08 PM, Romeda Azeen <romeda_8 at yahoo.com> wrote:
> Dear PW Forum,
> I have a question about of pseudopotential of titanium metal with following
> details:
> Name: Ti.pbe-sp-van_ak.UPF
> Link:
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pbe-sp-van_ak.UPF
> As can be seen in body text of this pseudopotential, the number of valance
> electron of Ti is set to 12, but the occupation number is 11. I'm confused.
> What is the correct number of valance electron for Ti?

12. while pseudopotentials are typically created from a neutral
configuration, it need not be like that. there are far more crazy
configuration use, e.g. with fractions of electrons. this is usually
done to improve the transferability of the resulting pseudopotential
and/or to avoid ghost states.

> Will you give me some assistant?

please read up a little on pseudopotential generation. it will be very useful.


> Thanks in advance.
> --
> Romeda Azeen
> Bhavnagar University Bhavnagar 364002 Gujarat, India.
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Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

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