[QE-users] 回复: Plasmons

[Kwaoallan Blaze]

Error in routine read_cards (1):
     species Fe1 in ATOMIC_POSITIONS is nonexistent.
what of this

On Wed, Sep 18, 2019 at 4:47 PM Kwaoallan Blaze <kwaoallanblaze at gmail.com>
wrote:

> Okay
>
> On Wed, Sep 18, 2019, 3:48 PM Oleksandr Motornyi <
> oleksandr.motornyi at polytechnique.edu> wrote:
>
>> This has nothing to do with QE - it means that your job on the cluster
>> was running longer than the time you asked/the maximum walltime allowed.
>> You should either use more processors either ask for more walltime.
>> Alternatively you should look if your system and parallelization parameters
>> are optimal.
>> On 18/09/2019 17:43, Kwaoallan Blaze wrote:
>>
>>  PBS: job killed: walltime 172840 exceeded limit 172800
>>
>> On Wed, Sep 18, 2019 at 3:42 PM Kwaoallan Blaze <kwaoallanblaze at gmail.com>
>> wrote:
>>
>>> can you please help me with this error.
>>>
>>> On Wed, Sep 18, 2019 at 10:02 AM Oleksandr Motornyi <
>>> oleksandr.motornyi at polytechnique.edu> wrote:
>>>
>>>> I would start with turbo_eels.x code of TDDFT module that is
>>>> distributed with QE. Of course you have to cautious while dealing with a 2D
>>>> system (i.e. check convergence w.r.t to vacuum and etc) but in principle
>>>> you can obtain momentum-dependent dielectric function.
>>>>
>>>> Best regards
>>>>
>>>> Oleksandr Motornyi
>>>> On 18/09/2019 11:56, Zhou Jianqiang wrote:
>>>>
>>>> I doubt if you can obtain this from QE or not. The plot is essentially
>>>> the -Im\epsilon_Q{\omega}^{-1}. You can have a look at the Yambo tutail for
>>>> computing this object from QE DFT calculations.
>>>>  http://www.yambo-code.org/index.php
>>>> YAMBO code - The Yambo project <http://www.yambo-code.org/index.php>
>>>> Yambo is a FORTRAN/C code for Many-Body calculations in solid state and
>>>> molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by
>>>> two DFT public codes: abinit, and PWscf.The code was originally developed
>>>> in the Condensed Matter Theoretical Group of the Physics Department at the
>>>> University of Rome "Tor Vergata" by Andrea Marini. ...
>>>> www.yambo-code.org
>>>>
>>>>
>>>>
>>>> *--------------------------------------------------------------------------------------------------*
>>>> *Jianqiang (Sky) ZHOU*
>>>>
>>>>
>>>> *European Theoretical Spectroscopy Facility Institut des NanoSciences
>>>> de Paris (INSP) *
>>>> * Sorbonne Université - Case 840 - 4 place Jussieu *
>>>>
>>>> * Barre 2232, étage 2, pièce 11 75005 PARIS *
>>>> *http://etsf.polytechnique.fr/People/Sky
>>>> <https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>*
>>>> *tel : +33 (0)1 69 33 44 85*
>>>>
>>>> ------------------------------
>>>> *发件人:* users <users-bounces at lists.quantum-espresso.org>
>>>> <users-bounces at lists.quantum-espresso.org> 代表 kazem zhour
>>>> <kazem.zhour at hotmail.com> <kazem.zhour at hotmail.com>
>>>> *发送时间:* 2019年9月15日 6:16
>>>> *收件人:* users at lists.quantum-espresso.org
>>>> <users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org>
>>>> *主题:* [QE-users] Plasmons
>>>>
>>>> I'm studying the plasmonic properties of graphene decorated with some
>>>> metals. I'm using epsilon.x in my study, but I saw the attached graphs
>>>> published in reference "Despoja, Vito, et al. *Physical Review B* 87.7
>>>> (2013): 075447." and we would like to reproduce such outcomes for our
>>>> research. Please tell me the steps needed to be followed to reproduce such
>>>> graphs.
>>>>
>>>> Kazem Zhour
>>>> PhD student
>>>> University of Santiago de compostela
>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>>>> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>>>>
>>>> --
>>>> Oleksandr Motornyi
>>>> PhD candidate
>>>>
>>>> Laboratoire de Solides Irradies
>>>> Ecole Polytechnique (Palaiseau, France)
>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (
>>>> www.max-centre.eu/quantum-espresso)
>>>> users mailing list users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> --
>> Oleksandr Motornyi
>> PhD candidate
>>
>> Laboratoire de Solides Irradies
>> Ecole Polytechnique (Palaiseau, France)
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
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