Thanks for the help. It solved the issue On Fri, 5 Nov, 2021, 11:43 pm Paolo Giannozzi, <[email protected]> wrote:
> You should replace > ATOMIC_POSITIONS alat > with > ATOMIC_POSITIONS crystal > in the supercell. No warranty it gives the same structure, but it gives > the same number of symmetries > > Paolo > > > On Fri, Nov 5, 2021 at 6:31 PM pranav kumar <[email protected]> wrote: > >> &control >> calculation='relax' >> restart_mode='from_scratch', >> pseudo_dir ='.' >> outdir='./tmp/', >> prefix='al' >> tprnfor = .true. >> tstress = .true. >> disk_io='none' >> / >> &system >> ibrav= 11,A =4.1715,B=3.9285,C=4.05,nat= 1, ntyp= 1, ecutwfc =60, >> occupations='smearing', smearing='mv', degauss=0.02 >> >> / >> &electrons >> diagonalization='cg' >> mixing_beta = 0.7 >> / >> &ions >> ion_dynamics='bfgs' >> / >> >> ATOMIC_SPECIES >> Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF >> ATOMIC_POSITIONS alat >> Al 0.00 0.00 0.00 >> K_POINTS automatic 15 15 >> 15 0 0 0 >> >> >> This is primitive face centred orthorhombic cell with 8 point symmetry >> >> >> >> On Fri, 5 Nov, 2021, 10:39 pm Paolo Giannozzi, <[email protected]> >> wrote: >> >>> Please provide the primitive cell with ibrav=11 as well >>> >>> Paolo >>> >>> On Fri, Nov 5, 2021 at 8:23 AM pranav kumar <[email protected]> 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 [email protected] >>>> 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 >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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