[QE-users] 回复: Plasmons

[Paolo Giannozzi]

On Wed, Sep 18, 2019 at 6:59 PM Kwaoallan Blaze <kwaoallanblaze at gmail.com>
wrote:

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

"what of this" what? the message is 100% clear


> 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
>>
>> _______________________________________________
> 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



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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