Why don’t you take the error message seriously? For a change, it is very clear. Please, answer for yourself, following the following steps: 1) what is the Bravais lattice of your system? 2) what are the generators of this Bravai lattice? 3) which are coordinates of atom #1 in the basis of the lattice generators? 3) Are these coordinates integer numbers? 4) draw your conclusions. Regards — SB
> On 17 Dec 2019, at 10:25, Pooja Vyas <[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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (Skype) If the prediction that an airplane can stay up depends on the difference between Riemann and Lebesgue integration, I don’t want to fly in it [Richard W. Hammings]
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