[QE-users] users Digest, Vol 183, Issue 13

[imane BEZZAOUI]

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 <imane.bezzaoui at ump.ac.ma> 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, <users-request at lists.quantum-espresso.org>
> a écrit :
>
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>>    1. how to obtain the transition matrix elements of momentum
>>       operator (jy95vowa)
>>    2. Re: the band structure of Au(111) (BARRETEAU Cyrille)
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>> Message: 1
>> Date: Sun, 16 Oct 2022 00:41:55 +0200
>> From: jy95vowa <jy95vowa at studserv.uni-leipzig.de>
>> To: users at lists.quantum-espresso.org
>>         <users at lists.quantum-espresso.org>
>> Subject: [QE-users] how to obtain the transition matrix elements of
>>         momentum        operator
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>> Message: 2
>> Date: Sat, 15 Oct 2022 10:44:56 +0000
>> From: BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] the band structure of Au(111)
>> Message-ID: <dc0155f678f44687b856918ebe0a42e5 at cea.fr>
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>>
>> 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 <users-bounces at lists.quantum-espresso.org> de la part de
>> imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
>> Envoy? : vendredi 14 octobre 2022 14:29:49
>> ? : users at lists.quantum-espresso.org
>> 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]
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