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] >> <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 >> <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 > <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] Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele
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