As explained more than once (MUCH more than once): a criterion is needed in order to decide whether a rotation, or rotation+fractional translation, is a symmetry or not. The current criterion is quite strict: approx. 5 significant digits. If you increase the parameter 'accep' in PW/src/symm_base.f90 from 1.0e-5 from 1.0e-4, your system will have four symmetries
Paolo On Tue, Mar 23, 2021 at 5:57 PM Offermans Willem <willem.offerm...@vito.be> wrote: > Dear Quantum Espresso friends, > > Hereafter you will find two pw.x input files: InputFile A and InputFile B. > The files define the same system. > The only difference is that in one of the files the atomic positions are > translated > to positions within the unit cell and to positions in the middle of the > unit cell. > > Thereafter you will find snippets from the corresponding output files: > OutputFile A > and OutputFile B. The snippets show the detected symmetry by the __same__ > executable, namely: > Program PWSCF v.6.3 starts on 23Mar2021 at 13:26:13 for A. > Program PWSCF v.6.3 starts on 23Mar2021 at 17:37:55 for B > > Case A detects S_2 symmetry > Case B detects no symmetry > > So translation of the structure within unit-cell changes the detected > symmetry. > > Is there something I could do to seduce pw.x to find the S_2 symmetry in > case B as well, > besides transforming structure B back to A. > > If not, how can I translate the calculated “ionic+hartree potential” in > the same way, I have > translated A to B? > > > InputFileA: > > <snip> > &CONTROL > verbosity = 'high' > tprnfor = .true. > forc_conv_thr = 1e-09 > pseudo_dir = > '/scratch/antwerpen/205/vsc20500/q-e/Pt/Pt_surface_GGA_PBE_PAW/Pt221/5M3V2x1/' > / > &SYSTEM > ecutwfc = 35 > ecutrho = 560 > occupations = 'smearing' > degauss = 1e-05 > ntyp = 1 > nat = 38 > ibrav = 0 > / > &ELECTRONS > electron_maxstep = 200 > conv_thr = 1e-09 > mixing_beta = 0.3 > startingpot = 'atomic' > startingwfc = 'atomic+random' > / > &IONS > / > &CELL > / > > ATOMIC_SPECIES > Pt 195.084 Pt.pbe-n-kjpaw_psl.1.0.0.UPF > > K_POINTS automatic > 6 9 1 0 0 0 > > CELL_PARAMETERS angstrom > 5.62403200000000 0.00000000000000 0.00000000000000 > 0.00000000000000 8.43604800000000 0.00000000000000 > 0.00000000000000 0.00000000000000 21.20955287898742 > > ATOMIC_POSITIONS angstrom > Pt 1.4061651002 4.0599411310 -5.7765621345 > Pt 0.0001532941 1.7985387032 -5.2526504899 > Pt 4.2182087563 -0.4283346742 -4.7009783468 > Pt 0.0001642593 -2.6944921967 -4.1391134796 > Pt 1.4061214817 3.3208797727 -3.2112557851 > Pt 0.0000915723 0.9297515096 -2.5916767224 > Pt 4.2180697756 -1.4119961580 -2.0256141024 > Pt 0.0001681387 -3.6890216255 -1.3344432894 > Pt 1.4059482538 2.3757383517 -0.6457302061 > Pt 0.0000214244 0.0000043088 0.0000001310 > Pt 4.2180785861 -2.3757701390 0.6456919793 > Pt -0.0001254110 3.6890210622 1.3344441299 > Pt 1.4059592199 1.4120176059 2.0255905238 > Pt -0.0000516748 -0.9297449833 2.5916824674 > Pt 4.2179139971 -3.3208839102 3.2112850131 > Pt -0.0001088908 2.6944929715 4.1391339215 > Pt 1.4058199721 0.4283047406 4.7009005036 > Pt -0.0001689240 -1.7985466686 5.2526278998 > Pt 4.2178754128 -4.0599850729 5.7766502906 > Pt -1.4058643961 4.0599845309 -5.7766494636 > Pt 2.8121853437 1.7985474679 -5.2526244777 > Pt 1.4061986231 -0.4283048223 -4.7009008877 > Pt 2.8121251844 -2.6944951419 -4.1391305996 > Pt -1.4059029525 3.3208833141 -3.2112851898 > Pt 2.8120672554 0.9297446276 -2.5916778170 > Pt 1.4060647774 -1.4120175477 -2.0255903657 > Pt 2.8121415804 -3.6890202774 -1.3344404060 > Pt -1.4060678415 2.3757703137 -0.6456913229 > Pt 2.8119945756 -0.0000043088 -0.0000001310 > Pt 1.4060730016 -2.3757385264 0.6457295497 > Pt 2.8118476919 3.6890208407 1.3344395655 > Pt -1.4060617729 1.4119960999 2.0256139443 > Pt 2.8119248472 -0.9297511539 2.5916720720 > Pt 1.4058994737 -3.3208791766 3.2112559618 > Pt 2.8118514471 2.6944943671 4.1391101577 > Pt -1.4061953515 0.4283347559 4.7009787310 > Pt 2.8118622861 -1.7985395025 5.2526470679 > Pt 1.4058558831 -4.0599405891 5.7765613074 > </snip> > > InputFile B: > > <snip> > &CONTROL > verbosity = 'high' > tprnfor = .true. > forc_conv_thr = 1e-09 > pseudo_dir = './' > / > &SYSTEM > ecutwfc = 35 > ecutrho = 560 > occupations = 'smearing' > degauss = 1e-05 > ntyp = 1 > nat = 38 > ibrav = 0 > / > &ELECTRONS > electron_maxstep = 200 > conv_thr = 1e-09 > mixing_beta = 0.3 > startingpot = 'atomic' > startingwfc = 'atomic+random' > / > &IONS > / > &CELL > / > > ATOMIC_SPECIES > Pt 195.084 Pt.pbe-n-kjpaw_psl.1.0.0.UPF > > K_POINTS automatic > 6 9 1 0 0 0 > > CELL_PARAMETERS angstrom > 5.62403200000000 0.00000000000000 0.00000000000000 > 0.00000000000000 8.43604800000000 0.00000000000000 > 0.00000000000000 0.00000000000000 21.20955287898742 > > ATOMIC_POSITIONS angstrom > Pt 1.4061436758 4.0599368223 4.8282141739 > Pt 0.0001318697 1.7985343944 5.3521258185 > Pt 4.2181873319 8.0077090170 5.9037979616 > Pt 0.0001428348 5.7415514945 6.4656628288 > Pt 1.4061000572 3.3208754639 7.3935205233 > Pt 0.0000701479 0.9297472008 8.0130995860 > Pt 4.2180483511 7.0240475332 8.5791622060 > Pt 0.0001467143 4.7470220657 9.2703330190 > Pt 1.4059268293 2.3757340429 9.9590461024 > Pt 0.0000000000 0.0000000000 10.6047764395 > Pt 4.2180571617 6.0602735522 11.2504682877 > Pt 5.6238851646 3.6890167534 11.9392204383 > Pt 1.4059377955 1.4120132971 12.6303668322 > Pt 5.6239589008 7.5062987079 13.1964587759 > Pt 4.2178925726 5.1151597810 13.8160613216 > Pt 5.6239016848 2.6944886627 14.7439102300 > Pt 1.4057985477 0.4283004318 15.3056768121 > Pt 5.6238416516 6.6374970226 15.8574042082 > Pt 4.2178539884 4.3760586184 16.3814265991 > Pt 4.2181461795 4.0599802221 4.8281268449 > Pt 2.8121639193 1.7985431591 5.3521518307 > Pt 1.4061771987 8.0077388689 5.9038754207 > Pt 2.8121037600 5.7415485493 6.4656457088 > Pt 4.2181076231 3.3208790053 7.3934911186 > Pt 2.8120458310 0.9297403189 8.0130984914 > Pt 1.4060433530 7.0240261435 8.5791859428 > Pt 2.8121201560 4.7470234138 9.2703359025 > Pt 4.2179427341 2.3757660049 9.9590849856 > Pt 2.8119731512 8.4360393824 10.6047761774 > Pt 1.4060515772 6.0603051649 11.2505058581 > Pt 2.8118262675 3.6890165319 11.9392158740 > Pt 4.2179488027 1.4119917911 12.6303902528 > Pt 2.8119034227 7.5062925373 13.1964483805 > Pt 1.4058780493 5.1151645146 13.8160322703 > Pt 2.8118300227 2.6944900583 14.7438864662 > Pt 4.2178152240 0.4283304471 15.3057550394 > Pt 2.8118408617 6.6375041887 15.8574233764 > Pt 1.4058344587 4.3761031021 16.3813376159 > </snip> > > Symmetry found with InputFile A: > > <snip> > … > 2 Sym. Ops., with inversion, 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 ) > > > isym = 2 inversion > > cryst. s( 2) = ( -1 0 0 ) > ( 0 -1 0 ) > ( 0 0 -1 ) > > cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) > ( 0.0000000 -1.0000000 0.0000000 ) > ( 0.0000000 0.0000000 -1.0000000 ) > … > </snip> > > Symmetry found with InputFile B: > > <snip> > … > 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 > > willem.offerm...@vito.be > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > 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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