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

[Rubel, Oleg]

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.
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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