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
smime.p7s
Description: S/MIME cryptographic signature
_______________________________________________ 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