Respected Sir/Madam, I want to calculate the energy due to vacancy in CaO. I need to create a supercell. So for that, don't I need all the above atomic positions of CaO in input file? Are only two atomic positions (0,0,0) and (0.5,0.5,0.5) enough? If yes, how can I create vacancy with just two atomic positions? I searched for a query similar to mine, but couldn't get any.
On Tue, Dec 17, 2019 at 6:23 PM Offermans Willem <[email protected]> wrote: > Please explain why you are asking for another forum for Quantum Espresso > users. > > So even if there are other fora, to my opinion 1 forum is just fine and > preferable. > > > Met vriendelijke groeten, > Mit freundlichen Grüßen, > With kind regards, > > > Willem Offermans > Researcher Electrocatalysis SCT > VITO NV | Boeretang 200 | 2400 Mol > Phone:+32(0)14335263 Mobile:+32(0)492182073 > > [email protected] > > > On 17 Dec 2019, at 11:25, Pooja Vyas <[email protected]> wrote: > > Is there any other forum available where discussions regarding Quantum > Espresso can be done with other Quantum Espresso users? > > On Tue, Dec 17, 2019 at 3:34 PM Giovanni Cantele < > [email protected]> wrote: > >> sorry, at some point of my message I (or the automatic correction) wrote >> CaO has a cubic bcc lattice >> that instead was meant >> CaO has a cubic fcc lattice >> >> Giovanni >> >> On 17 Dec 2019, at 10:47, Giovanni Cantele <[email protected]> >> wrote: >> >> You’re using ibrav=2, which corresponds to a cubic F (fcc). The atomic >> positions are in alat units. As such, as clearly stated by the error >> message, >> atoms 1 and 2 are equivalent. Indeed, their positions are: >> #1 --> a/2 a/2 0 >> #2 —> 0 0 0 >> >> Atom #1 lies at the center of a face, its position for a cubic bcc >> lattice is obtained by translating the lattice site at the origin (where >> atom #2 lies) >> by a direct lattice vector. >> >> You must specify *ONLY* inequivalent atoms, their periodic replicas >> cannot be included in the list of atoms. There are many other similar >> overlapping atoms, such as >> Ca —> 0 0 0 with Ca —> 1 1 0 or Ca —> 0 0 1. >> >> Actually, to be honest, you should probably remove *ALL ATOMS BUT TWO*. >> Indeed, as far as I remember, CaO has a cubic bcc lattice >> with on Ca atom in 0 0 0 and on O atom in a/2 a/2 a/2 (but please check!). >> >> Provided that, in my opinion, any question is welcome, my suggestion is >> that you try to give a solution to error messages by yourself before >> asking people, because what you learn if you “try to solve” is priceless >> if compared to what you learn if you “ask to solve”. In this respect, >> Quantum-ESPRESSO is an exceptional lab to make experience, since >> especially (but not only) for the easiest tasks (such as build the band >> structure of >> simple solids) many error messages are self-explanatory and >> user-friendly! ;-) >> >> Giovanni >> >> >> >> On 17 Dec 2019, at 10:25, Pooja Vyas <[email protected]> wrote: >> >> Following is my input file. I obtained the atomic position using >> X-CrysDen. But when I run the file it shows me an error message. >> >> Input file: >> &control >> calculation = 'scf', >> prefix = '9.1334' >> tstress= .true. >> tprnfor= .true. >> outdir = '/home/userpooja/cao.oct/' >> pseudo_dir = '/home/userpooja/cao.oct/pseudo/' >> / >> &system >> ibrav = 2, >> celldm(1) = 9.1334, >> nat = 27, >> ntyp = 2, >> ecutwfc = 100, >> / >> &electrons >> mixing_beta = 0.7 >> / >> >> ATOMIC_SPECIES >> >> Ca 40.078 Ca.pbe-nsp-van.UPF >> O 15.999 O.pbe-van_ak.UPF >> >> ATOMIC_POSITIONS (alat) >> Ca 0.5 0.5 0.0 >> Ca 0.0 0.0 0.0 >> Ca 0.5 0.0 0.5 >> Ca 0.0 0.5 0.5 >> O 0.0 0.0 0.5 >> O 0.5 0.5 0.5 >> O 0.0 0.5 0.0 >> O 0.5 0.0 0.0 >> Ca 0.5 0.5 1.0 >> Ca 0.0 0.0 1.0 >> O 0.0 0.5 1.0 >> O 0.5 0.0 1.0 >> Ca 0.0 1.0 0.0 >> Ca 0.5 1.0 0.5 >> O 0.0 1.0 0.5 >> O 0.5 1.0 0.0 >> Ca 0.0 1.0 1.0 >> O 0.5 1.0 1.0 >> Ca 1.0 0.0 0.0 >> Ca 1.0 0.5 0.5 >> O 1.0 0.0 0.5 >> O 1.0 0.5 0.0 >> Ca 1.0 0.0 1.0 >> O 1.0 0.5 1.0 >> Ca 1.0 1.0 0.0 >> O 1.0 1.0 0.5 >> Ca 1.0 1.0 1.0 >> K_POINTS (automatic) >> 11 11 11 1 1 1 >> >> Error: >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> task # 17 >> from check_atoms : error # 1 >> atoms # 1 and # 2 differ by lattice vector (-1, 1, 0) in crystal >> axis >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> _______________________________________________ >> 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 >> >> >> -- >> >> Giovanni Cantele, PhD >> >> CNR-SPIN >> c/o Dipartimento di Fisica >> Universita' di Napoli "Federico II" >> Complesso Universitario M. S. Angelo - Ed. 6 >> Via Cintia, I-80126, Napoli, Italy >> >> e-mail: [email protected] <[email protected]> >> [email protected] >> Phone: +39 081 676910 >> Skype contact: giocan74 >> Web page: https://sites.google.com/view/giovanni-cantele >> >> _______________________________________________ >> 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 >> >> >> -- >> >> Giovanni Cantele, PhD >> >> CNR-SPIN >> c/o Dipartimento di Fisica >> Universita' di Napoli "Federico II" >> Complesso Universitario M. S. Angelo - Ed. 6 >> Via Cintia, I-80126, Napoli, Italy >> >> e-mail: [email protected] <[email protected]> >> [email protected] >> Phone: +39 081 676910 >> Skype contact: giocan74 >> Web page: https://sites.google.com/view/giovanni-cantele >> >> _______________________________________________ >> 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 > > > Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang > voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit > richting Mol, zie vito.be/route. <http://www.vito.be/route> > If you plan to visit VITO at Mol, then please note that the main entrance > can only be reached coming from Dessel-Retie and no longer coming from Mol, > see vito.be/en/contact/locations. > <http://www.vito.be/en/contact/locations> > VITO Disclaimer: http://www.vito.be/e-maildisclaimer > _______________________________________________ > 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
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