Oddly enoughm the scan_ibrav.x little program does not work in your case (I'm fixing it), but cell2ibrav does: $ PW/tools/cell2ibrav.x Enter the lattice vectors (one per line) 1.000000 0.000000 0.000000 0.000000 1.500000 0.000000 0.000000 0.000000 4.596194 Enter alat (or 'x' to skip if axis are in bohr) 10.627880 ibrav = 8 celldm(1) = 10.62788000 celldm(2) = 1.50000000 celldm(3) = 4.59619400 New lattice vectors in bohr: 10.62788000 0.00000000 0.00000000 0.00000000 15.94182000 0.00000000 0.00000000 0.00000000 48.84779829 New lattice vectors in old alat: 1.00000000 0.00000000 0.00000000 0.00000000 1.50000000 0.00000000 0.00000000 0.00000000 4.59619400 New lattice vectors in new alat: 1.00000000 0.00000000 0.00000000 0.00000000 1.50000000 0.00000000 0.00000000 0.00000000 4.59619400 Discrepancy old/new in bohr = 0.000000
-- Lorenzo Paulatto - Paris On Mar 18 2021, at 10:03 am, 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] > (https://link.getmailspring.com/link/[email protected]/0?redirect=mailto%3AWillem.Offermans%40Vito.be&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > > _______________________________________________ > 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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