[QE-users] X-CrysDen atomic position error

Offermans Willem willem.offermans at vito.be
Tue Dec 17 13:53:37 CET 2019 

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

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 17 Dec 2019, at 11:25, Pooja Vyas <poojavyas1251995 at gmail.com<mailto:poojavyas1251995 at gmail.com>> 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 <giovanni.cantele at spin.cnr.it<mailto: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<mailto: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<mailto: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
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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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<mailto:giovanni.cantele at spin.cnr.it>
            gcantele at gmail.com<mailto: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<http://www.max-centre.eu/quantum-espresso>)
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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<mailto:giovanni.cantele at spin.cnr.it>
            gcantele at gmail.com<mailto: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<http://www.max-centre.eu/quantum-espresso>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
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>)
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