Here, a list of the ibrav values that you can choose https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200 <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200>
It seems that you have a simple orthorhombic lattice, that should correspond to ibrav = 8. Than you can specify the variables a b c as crystal axes lengths in Angstrom units. Giovanni > On 18 Mar 2021, at 10:03, Offermans Willem <[email protected]> wrote: > > > Dear Quantum Espresso friends, > > In most of my calculations, I’m dealing with metallic slabs, representing > surfaces, derived from fcc metals, such as (221) or (533). > > In these calculations, I’m dealing with structures with symmetry. > The single symmetry element is an inversion center. S_2 is the Schönfließ > symbol, > if I recall correctly. > > In the output file of pw.x, I encounter the following note: > > <snip> > ... > Message from routine setup: > using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead > … > </snip> > > The unitcell is defined as: > > <snip> > ... > celldm(1)= 10.627880 celldm(2)= 0.000000 celldm(3)= 0.000000 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( 0.000000 1.500000 0.000000 ) > a(3) = ( 0.000000 0.000000 4.596194 ) > … > </snip> > > I would like to follow the advice to use the correct ibrav, but I need some > help > to determine the correct ibrav. > > Can someone help me to determine the correct Ibrav? > > > > > > 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 > > [email protected] <mailto:[email protected]> > <vito.jpg> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home
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