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]<mailto:[email protected]> [cid:[email protected]] On 17 Dec 2019, at 11:25, Pooja Vyas <[email protected]<mailto:[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]<mailto:[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]<mailto:[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]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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]<mailto:[email protected]> [email protected]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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]<mailto:[email protected]> [email protected]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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
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