[QE-users] Issue with Elastic Property Calculation of Antiferromagnetic NiO in Quantum ESPRESSO using thermo_pw

[NAIMI SALMA]

Dear users,

I'm trying to compute the elastic properties of NiO using Quantum ESPRESSO with the thermo_pw executable. Since NiO is antiferromagnetic, I constructed the input as follows:
......
&SYSTEM
  ecutwfc =
  ecutrho =
  ibrav = 2
  A =   8.34
  nat = 16
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing = 'mv'
  degauss = 0.001
  starting_magnetization(1) =   0.5
  starting_magnetization(2) =  -0.5

/
.....

However, in the 'scf.out' file, I encountered the following error:
Reading input from _temporary_1

   Info: using nr1, nr2, nr3 values from input

     C_3v (3m) is incompatible with the face centered cubic Bravais lattice
     It is compatible with the
     hexagonal Bravais lattice; ibrav=    4
     trigonal Bravais lattice; ibrav=    5
     trigonal Bravais lattice; ibrav=   -5

     You might want to change the Bravais lattice or to

     understand why the symmetries are wrong before continuing
     The point group or the Laue class are not used to reduce the number of
     computed tensor components
Could someone help me resolve this issue?


-----------------------------------------------------------
Salma NAIMI
Mohammad V University - Rabat, Morocco
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