Please provide the primitive cell with ibrav=11 as well Paolo
On Fri, Nov 5, 2021 at 8:23 AM pranav kumar <prnvk...@gmail.com> wrote: > I am doing test run with face centred orthorhombic structure, I took 4 > atom conventional cell. QE code should have detected 8 symmetric > operations, while it is showing only 2 . Here is my input file > > &control > calculation='relax' > restart_mode='from_scratch', > pseudo_dir ='.' > outdir='./tmp/', > prefix='al' > tprnfor = .true. > tstress = .true. > disk_io='none' > / > &system > ibrav= 0,A =4.05, nat= 4, ntyp= 1, ecutwfc =60, > occupations='smearing', smearing='mv', degauss=0.02 > > / > &electrons > diagonalization='cg' > mixing_beta = 0.7 > / > &ions > ion_dynamics='bfgs' > / > CELL_PARAMETERS alat > 1.03 0 0 > 0 0.97 0 > 0 0 1 > > ATOMIC_SPECIES > Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS alat > Al 0.00 0.00 0.00 > Al 0.50 0.50 0.00 > Al 0.50 0.00 0.50 > Al 0.00 0.50 0.50 > K_POINTS automatic > 15 15 15 0 0 0 > > > whereas primitive cell with ibrav=11 is detecting correct symmetry. Kindly > provide highlights on this issue. > > -- > > PRANAV KUMAR > Research Scholar > IIT MADRAS (AM18D011) > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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