Though it seems one band energy (degeneracy) at a particular K-point. i want, energy values can be different for another values of kpoints
Le lun. 17 oct. 2022 à 15:19, imane BEZZAOUI <[email protected]> a écrit : > Dear Cyrille; > > thank you for responding ; > > Usually, when plotting the band structure, the band is as one line but > there (in my structure ) are double lines to draw one band. > I hope you understand me, > > best regards, > > > Le dim. 16 oct. 2022 à 13:56, <[email protected]> > a écrit : > >> Send users mailing list submissions to >> [email protected] >> >> To subscribe or unsubscribe via the World Wide Web, visit >> https://lists.quantum-espresso.org/mailman/listinfo/users >> or, via email, send a message with subject or body 'help' to >> [email protected] >> >> You can reach the person managing the list at >> [email protected] >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of users digest..." >> >> >> Today's Topics: >> >> 1. how to obtain the transition matrix elements of momentum >> operator (jy95vowa) >> 2. Re: the band structure of Au(111) (BARRETEAU Cyrille) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Sun, 16 Oct 2022 00:41:55 +0200 >> From: jy95vowa <[email protected]> >> To: [email protected] >> <[email protected]> >> Subject: [QE-users] how to obtain the transition matrix elements of >> momentum operator >> Message-ID: >> <[email protected]> >> Content-Type: text/plain; charset="us-ascii" >> >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20221016/5f8f7bcf/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 2 >> Date: Sat, 15 Oct 2022 10:44:56 +0000 >> From: BARRETEAU Cyrille <[email protected]> >> To: Quantum ESPRESSO users Forum <[email protected]> >> Subject: Re: [QE-users] the band structure of Au(111) >> Message-ID: <[email protected]> >> Content-Type: text/plain; charset="utf-8" >> >> Hi Imane >> >> I guess what you mean is that you see two surface states? >> This is just because you have a slab with 2 surfaces hence you double the >> number of surface states! And since your slab is very thin the states >> interacts and split.. >> In Au(111) the Shockley states are in fact very much delocalized and you >> need many layers to describe them correctly.. >> >> Cyrille >> >> ?========== >> Cea Saclay >> SPEC >> Gif sur Yvette France >> ============ >> >> Cyrille >> ________________________________ >> De : users <[email protected]> de la part de >> imane BEZZAOUI <[email protected]> >> Envoy? : vendredi 14 octobre 2022 14:29:49 >> ? : [email protected] >> Objet : [QE-users] the band structure of Au(111) >> >> Dear all >> >> I would ask you when I plot the band structure of Au(111) with 7 layers >> to get the Shockley states and I want to add more layers But as in the >> graph below, I obtained the band as two separate curves instead of >> obtaining only one. >> [au7layers.png] >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20221015/dab25f0b/attachment-0001.html >> > >> -------------- next part -------------- >> A non-text attachment was scrubbed... >> Name: au7layers.png >> Type: image/png >> Size: 187008 bytes >> Desc: au7layers.png >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20221015/dab25f0b/attachment-0001.png >> > >> >> ------------------------------ >> >> Subject: Digest Footer >> >> _______________________________________________ >> >> The Quantum ESPRESSO community stands by the Ukrainian >> people and expresses its concerns about the devastating >> effects that the Russian military offensive has on their >> country and on the free and peaceful scientific, cultural, >> and economic cooperation amongst peoples. >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> ------------------------------ >> >> End of users Digest, Vol 183, Issue 13 >> ************************************** >> >
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