[QE-users] X-CrysDen atomic position error

Tue Dec 17 11:25:00 CET 2019

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Espresso can be done with other Quantum Espresso users?

On Tue, Dec 17, 2019 at 3:34 PM Giovanni Cantele <
giovanni.cantele at 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.cantele at 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 <poojavyas1251995 at 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 at lists.quantum-espresso.org
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>
>
> --
>
> 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.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
>             gcantele at 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 at 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.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
>             gcantele at 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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