> > The last line says: "Symmetry operations form a group”. > > Great, which group is it? > > > > > > >
It should be written on output if you use verbosity="high" -- Lorenzo Paulatto - Paris On Mar 19 2021, at 11:48 am, Paolo Giannozzi <[email protected]> wrote: > On Fri, Mar 19, 2021 at 11:05 AM Offermans Willem <[email protected] > (https://link.getmailspring.com/link/[email protected]/0?redirect=mailto%3Awillem.offermans%40vito.be&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)> > 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] (mailto:[email protected]) > > > > > On 18 Mar 2021, at 17:39, Lorenzo Paulatto <[email protected] > > > (mailto:[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] > > > (mailto:[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 > > > > (http://www.max-centre.eu)) > > > > users mailing list [email protected] > > > > (mailto:[email protected]) > > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > > (http://www.max-centre.eu)) > > > users mailing list [email protected] > > > (mailto:[email protected]) > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > (http://www.max-centre.eu)) > > users mailing list [email protected] > > (mailto:[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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