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 < giovanni.cant...@spin.cnr.it> 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 <giovanni.cant...@spin.cnr.it> > 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 <poojavyas1251...@gmail.com> 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 users@lists.quantum-espresso.org > 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: giovanni.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it> > gcant...@gmail.com > 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 users@lists.quantum-espresso.org > 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: giovanni.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it> > gcant...@gmail.com > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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