Dear Quantum Espresso Friends, I’m relatively new to Quantum Espresso, so please excuse my ignorance.
I have performed a series of geometry optimisations with increased accuracy. The series consists of the same system with originally S2 Symmetry (inversion center). During the optimisations, the system loses its S2 symmetry. This is not logical to my opinion. If I put a system with S2 symmetry in and perform a geometry optimisation, how can this symmetry disappear. Can someone point out what the reason of this might be? The first input file is: <snip> &CONTROL tprnfor = .true. pseudo_dir = ‘./' / &SYSTEM ecutwfc = 25 ecutrho = 100 occupations = 'smearing' degauss = 1e-05 ntyp = 2 nat = 22 ibrav = 0 / &ELECTRONS conv_thr = 0.0001 / &IONS / &CELL / ATOMIC_SPECIES Pd 106.42 Pd.pbe-n-kjpaw_psl.0.2.2.UPF O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF K_POINTS automatic 5 5 1 0 0 0 CELL_PARAMETERS angstrom 5.58600000000000 0.00000000000000 0.00000000000000 2.79300000000000 4.83761790553987 0.00000000000000 0.00000000000000 0.00000000000000 18.24379960424911 ATOMIC_POSITIONS angstrom Pd -0.0335794144 -0.0194045402 4.5434337591 Pd 2.8214009258 -0.0184323442 4.5449980368 Pd 1.3950257690 2.4527388071 4.5453108255 Pd 4.1923282610 2.4205853877 4.6209194390 Pd 1.4011208738 0.8092502291 6.8896667876 Pd 4.1905782218 0.8048960573 6.8423310749 Pd 2.7922495046 3.2267803491 6.8425771368 Pd 5.5950417579 3.2300318834 6.8469560609 Pd 2.7967155055 1.6150488112 9.1443519061 Pd 5.5836118435 1.6172941601 9.1216875069 Pd 4.1918881565 4.0265933964 9.1221120974 Pd 6.9787844945 4.0288387452 9.0994476982 Pd 4.1804582421 2.4138556731 11.3968435434 Pd 6.9832504954 2.4171072073 11.4012224674 Pd 5.5849217782 4.8389914992 11.4014685293 Pd 8.3743791262 4.8346373274 11.3541328167 Pd 5.5831717390 3.2233021688 13.6228801653 Pd 8.3804742310 3.1911487494 13.6984887788 Pd 6.9540990742 5.6623199007 13.6988015674 Pd 9.8090794144 5.6632920967 13.7003658451 O 1.3998448637 0.8084019389 3.3512841183 O 8.3756551363 4.8354856176 14.8925154859 </snip> In the first output file: <snip> ... 2 Sym. Ops., with inversion, found ( 1 have fractional translation) … </snip> Met vriendelijke groeten, Mit freundlichen Grüßen, 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]] 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
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