[QE-users] Structure with symmetry

[Offermans Willem]

Hi Lorenzo and Quantum Espresso friends,

It does not in v.6.7MaX:

$ grep -c group pd.pwo
0

$ grep -c "verbosity        = 'high'" pd.pwi 
1

<snip>

    Program PWSCF v.6.7MaX starts on 15Mar2021 at  9: 4:39 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       4
     Reading input from pd.pwi
Warning: card &CELL ignored
Warning: card / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     File ./pwscf.update deleted, as requested
     file Pd.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 4D renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

</snip>


I do find “find_group.f90” in the source, but __not__ something like “find_sym.f90”.




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



> On 19 Mar 2021, at 15:30, Lorenzo Paulatto <paulatz at gmail.com> wrote:
> 
> Well, it does in QE 6.7
> $ grep group pw.out  
> 
>     point group O_h (m-3m)
> 
> (This is Silicon) Maybe it has been added since...
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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