[Wien] Enquiry: Unit of momentum values in case.mommat2 file.

[VIVEK PANDEY]

Sir,

Thank you for the clarification.


Vivek

On Fri, 21 Jun, 2024, 11:56 pm Rubel, Oleg, <rubelo at mcmaster.ca> wrote:

> Hi Vivek,
>
> It is my understanding that the units are "atomic units".
>
> Oleg
>
> > -----Original Message-----
> > From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> > VIVEK PANDEY
> > Sent: Friday, June 21, 2024 10:19 AM
> > To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> > Subject: [Wien] Enquiry: Unit of momentum values in case.mommat2 file.
> >
> >       You don't often get email from vivek6422763 at gmail.com. Learn why
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> >
> > Dear Wien2K community,
> >              I am currently using the latest version of the WIEN2k
> package (Version:
> > WIEN2k_23.2). With this, I am calculating the momentum matrix elements
> > using the optic module.
> >
> > After using the command: x optic, a file named case.mommat2 is generated
> > which contains the momentum matrix elements. It looks like:
> >
> >    Complex momentum matrix elements: (Re_x,Im_x),(Re_y,Im_y),(Re_z,Im_z)
> >
> >    KP:     1 NEMIN NEMAX :    81   98 dE:   0.6   1.1 K:         1
> >
> >   81   81  5.888020E-02  3.257831E-06  6.557814E-02  1.294886E-06
> > 1.116245E-02  1.399069E-06    0.00000000
> >   81   82 -4.353332E-03 -6.434139E-04  2.001186E-02 -1.244405E-02 -
> > 3.223027E-03  2.881560E-03    0.00543068
> >   81   83 -6.522600E-03 -4.012208E-02 -2.258051E-03 -1.619203E-02
> > 6.472639E-03  3.838776E-02    0.11073048
> >   81   84 -2.228168E-02 -1.738051E-02  6.632444E-03  1.158258E-03
> > 2.376027E-02  7.684594E-03    0.13102318
> >   81   85 -3.592580E-02 -5.574593E-03  1.311351E-02 -1.274202E-02
> > 1.735007E-02 -5.684256E-03    0.13226487
> >   81   86 -2.230955E-02  2.596466E-02  9.601623E-03  2.874215E-02 -
> > 2.548948E-03 -1.968977E-02    0.14907996
> >
> >
> > I want to enquire about the unit in which the momentum values are
> expressed
> > in this file. Also, kindly highlight if the value of hcut is taken as 1
> or not in
> > calculating these momentum values.
> >
> > Kindly help me with this.
> >
> > Thanks and Regards
> >
> > Yours Sincerely
> > Vivek Pandey
> > Research Scholar
> > Indian Institute of Technology, Mandi
> >
> > Himachal Pradesh, India
>
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