Sir, Thank you for the clarification.
Vivek On Fri, 21 Jun, 2024, 11:56 pm Rubel, Oleg, <[email protected]> wrote: > Hi Vivek, > > It is my understanding that the units are "atomic units". > > Oleg > > > -----Original Message----- > > From: Wien <[email protected]> On Behalf Of > > VIVEK PANDEY > > Sent: Friday, June 21, 2024 10:19 AM > > To: A Mailing list for WIEN2k users <[email protected]> > > Subject: [Wien] Enquiry: Unit of momentum values in case.mommat2 file. > > > > You don't often get email from [email protected]. Learn why > > this is important <https://aka.ms/LearnAboutSenderIdentification> > > > > Caution: External email. > > > > 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 > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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