On Wed, Sep 18, 2019 at 6:59 PM Kwaoallan Blaze <[email protected]> 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 <[email protected]> > wrote: > >> Okay >> >> On Wed, Sep 18, 2019, 3:48 PM Oleksandr Motornyi < >> [email protected]> 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 < >>> [email protected]> wrote: >>> >>>> can you please help me with this error. >>>> >>>> On Wed, Sep 18, 2019 at 10:02 AM Oleksandr Motornyi < >>>> [email protected]> 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 <[email protected]> >>>>> <[email protected]> 代表 kazem zhour >>>>> <[email protected]> <[email protected]> >>>>> *发送时间:* 2019年9月15日 6:16 >>>>> *收件人:* [email protected] >>>>> <[email protected]> <[email protected]> >>>>> *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 >>>>> [email protected]https://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 [email protected] >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >>> users mailing list >>> [email protected]https://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 [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. 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