On Fri, Mar 19, 2021 at 11:05 AM Offermans Willem <[email protected]> wrote:
The last line says: "Symmetry operations form a group”. > Great, which group is it? > routine find_symmetry finds only symmetry operations and checkst that they form a group. Which one, it is found later in a different routine. What you prpose (printing the group name where the above message is issued) would require some extensive changes. Paolo > 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] > > > On 18 Mar 2021, at 17:39, Lorenzo Paulatto <[email protected]> wrote: > > 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://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F2AD46120-DDAD-4F73-91B7-A26C8881CEA0%40getmailspring.com%2F0%3Fredirect%3Dmailto%253AWillem.Offermans%2540Vito.be%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7C%7C0ede0550f7e64c0f1cb908d8ea2c6ed8%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637516823855682964%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=Lb1wEO%2FKzG2MuJSR0cu%2BfNjiZOLWaKOa%2F4i%2BkQ6528w%3D&reserved=0> > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > [image: Sent from Mailspring] > _______________________________________________ > 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
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