Dear Oleksandr and QE friends, Is centering ( symmetrical with respect to z=0) of the supercell a general requirement? I do recall that I build up a Pd(111) slab, the same way as I did for the Pd(533) slab. In the Pd(111) case, I didn’t apply centering and the program (pw.x) was still able to detect and to use the inversion center.
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]> [cid:[email protected]] On 3 Jun 2019, at 11:13, Oleksandr Motornyi <[email protected]<mailto:[email protected]>> wrote: Dear Willem It is likely due to the fact that the slab in your supercell is not centered, i.e. your atoms coordinate along z axis spans from 1.14 to 12.54. I believe that if you want the code fo find inversion symmetry correctly you need it to be symmetrical with respect to z=0, i.e. it should span form h/2 to -h/2. P.S. Also it is better to avoid using ibrav=0 and Cell params and use the ibrav value. I would recommend you to try and generate the slab using gener_3d_slab.x code of thermo_pw module (https://dalcorso.github.io/thermo_pw/) Best regards, Oleksandr On 03/06/2019 11:01, Offermans Willem wrote: Dear QE friends, I’m calculating stepped Pd surfaces (Pd533). My palladium slab model has an inversion center. I define one half of the atoms and generate the other half by using the inversion center. The input and only part of the output file is given below. pw.x program is not able to detect and to use the symmetry (inversion center). At first, I thought I made a mistake in the definition. Running abinit with the same model showed me that the symmetry could be detected and that the definition of the atomic positions is fine. Why can't QE detect and use the symmetry? <snip> &CONTROL verbosity = 'high' tprnfor = .true. pseudo_dir = './' / &SYSTEM ecutwfc = 35 ecutrho = 140 occupations = 'smearing' degauss = 1e-05 ntyp = 1 nat = 38 ibrav = 0 / &ELECTRONS electron_maxstep = 200 conv_thr = 0.0001 mixing_beta = 0.3 / &IONS / &CELL / ATOMIC_SPECIES Pd 106.42 Pd.pbe-n-kjpaw_psl.0.2.2.UPF K_POINTS automatic 2 3 1 0 0 0 CELL_PARAMETERS angstrom 5.58600000000000 0.00000000000000 0.00000000000000 4.18950000000000 8.86896616015644 -2.28047495053114 0.00000000000000 0.00000000000000 18.24379960424911 ATOMIC_POSITIONS angstrom Pd 4.1896396500 8.8680792635 1.1404655228 Pd 2.7930000000 0.0000000000 3.4207124258 Pd 1.3965000000 2.4188089528 3.4207124258 Pd 4.1895000000 2.4188089528 3.4207124258 Pd 2.7930000000 4.8376179055 3.4207124258 Pd 5.5860000000 4.8376179055 3.4207124258 Pd 4.1895000000 7.2564268583 3.4207124258 Pd 6.9825000000 7.2564268583 3.4207124258 Pd 1.3965000000 0.8062696509 5.7011873763 Pd 4.1895000000 0.8062696509 5.7011873763 Pd 2.7930000000 3.2250786037 5.7011873763 Pd 5.5860000000 3.2250786037 5.7011873763 Pd 4.1895000000 5.6438875565 5.7011873763 Pd 6.9825000000 5.6438875565 5.7011873763 Pd 5.5860000000 8.0626965092 5.7011873763 Pd 8.3790000000 8.0626965092 5.7011873763 Pd 2.7930000000 1.6125393018 7.9816623269 Pd 5.5860000000 1.6125393018 7.9816623269 Pd 4.1895000000 4.0313482546 7.9816623269 Pd 6.9825000000 4.0313482546 7.9816623269 Pd 5.5860000000 6.4501572074 7.9816623269 Pd 8.3790000000 6.4501572074 7.9816623269 Pd 2.7930000000 0.0000000000 10.2621372774 Pd -0.0000000000 0.0000000000 10.2621372774 Pd 4.1895000000 2.4188089528 10.2621372774 Pd 1.3965000000 2.4188089528 10.2621372774 Pd 5.5860000000 4.8376179055 10.2621372774 Pd 2.7930000000 4.8376179055 10.2621372774 Pd 6.9825000000 7.2564268583 10.2621372774 Pd 4.1895000000 7.2564268583 10.2621372774 Pd 4.1895000000 0.8062696509 12.5426122279 Pd 1.3965000000 0.8062696509 12.5426122279 Pd 5.5860000000 3.2250786037 12.5426122279 Pd 2.7930000000 3.2250786037 12.5426122279 Pd 6.9825000000 5.6438875565 12.5426122279 Pd 4.1895000000 5.6438875565 12.5426122279 Pd 8.3790000000 8.0626965092 12.5426122279 Pd 5.5858603500 8.0635834058 12.5423841804 </snip> Part of the output: <snip> Program PWSCF v.6.2.2 starts on 3Jun2019 at 10:44:39 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<http://www.quantum-espresso.org/>", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version … ... No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) … ... </snip> 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> Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<http://www.vito.be/route> If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations> VITO Disclaimer: http://www.vito.be/e-maildisclaimer _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- Oleksandr Motornyi PhD candidate Laboratoire de Solides Irradies Ecole Polytechnique (Palaiseau, France) _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) 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/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
