[Pw_forum] wave function coefficients

[O. Baris Malcioglu]

Dear Priya,

If you are using an Ultrasoft pp, you have to calculate <psi|S|psi>
reading the corresponding projectors from the pseudopotential file.

For example, in an ultrasoft PP file, you will see that the radial
part of these projectors (multiplied by r) is stored in a dedicated
card (the PP files are ascii files, you can view them by normal text
editors)

First you have to put them in an "useful form" (dictated by your
needs) of course.

You can have a look at the init_us_1 init_us_2 calbec and spsi
subroutines in PWSCF to have a pointer on how this is done.

Also, having a look inside the post processing tools of pwscf may
provide you with a crash-on course to the matter.

Best,
OBM

2010/2/15 Johari, Priya <Priya_Johari at brown.edu>:
>
> Where is overlap matrix, S, gets stored. Can we get them in output?
>
> PJ
>
> -----Original Message-----
> From: pw_forum-bounces at pwscf.org on behalf of Paolo Giannozzi
> Sent: Mon 2/15/2010 9:06 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] wave function coefficients
>
> Johari, Priya wrote:
>
>> It seems that the wavefunction coefficients are not normalized
>
> sure they are. For US PP and PAW, <\psi|S|\psi> is normalized
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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