<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Dear Quantum Espresso friends,</div><div class=""><br class=""></div><div class="">Hereafter you will find two pw.x input files: InputFile A and InputFile B.</div><div class="">The files define the same system.</div><div class="">The only difference is that in one of the files the atomic positions are translated</div><div class="">to positions within the unit cell and to positions in the middle of the unit cell.</div><div class=""><br class=""></div><div class="">Thereafter you will find snippets from the corresponding output files: OutputFile A</div><div class="">and OutputFile B. The snippets show the detected symmetry by the __same__ </div><div class="">executable, namely:</div><div class="">Program PWSCF v.6.3 starts on 23Mar2021 at 13:26:13 for A.</div><div class="">Program PWSCF v.6.3 starts on 23Mar2021 at 17:37:55 for B</div><div class=""><br class=""></div><div class="">Case A detects S_2 symmetry</div><div class="">Case B detects no symmetry</div><div class=""><br class=""></div><div class="">So translation of the structure within unit-cell changes the detected symmetry.</div><div class=""><br class=""></div><div class="">Is there something I could do to seduce pw.x to find the S_2 symmetry in case B as well,</div><div class="">besides transforming structure B back to A. </div><div class=""><br class=""></div><div class="">If not, how can I translate the calculated “ionic+hartree potential” in the same way, I have</div><div class="">translated A to B? </div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">InputFileA:</div><div class=""><br class=""></div><div class=""><snip></div><div class=""><div class="">&CONTROL</div><div class=""> verbosity = 'high'</div><div class=""> tprnfor = .true.</div><div class=""> forc_conv_thr = 1e-09</div><div class=""> pseudo_dir = '/scratch/antwerpen/205/vsc20500/q-e/Pt/Pt_surface_GGA_PBE_PAW/Pt221/5M3V2x1/'</div><div class="">/</div><div class="">&SYSTEM</div><div class=""> ecutwfc = 35</div><div class=""> ecutrho = 560</div><div class=""> occupations = 'smearing'</div><div class=""> degauss = 1e-05</div><div class=""> ntyp = 1</div><div class=""> nat = 38</div><div class=""> ibrav = 0</div><div class="">/</div><div class="">&ELECTRONS</div><div class=""> electron_maxstep = 200</div><div class=""> conv_thr = 1e-09</div><div class=""> mixing_beta = 0.3</div><div class=""> startingpot = 'atomic'</div><div class=""> startingwfc = 'atomic+random'</div><div class="">/</div><div class="">&IONS</div><div class="">/</div><div class="">&CELL</div><div class="">/</div><div class=""><br class=""></div><div class="">ATOMIC_SPECIES</div><div class="">Pt 195.084 Pt.pbe-n-kjpaw_psl.1.0.0.UPF</div><div class=""><br class=""></div><div class="">K_POINTS automatic</div><div class="">6 9 1 0 0 0</div><div class=""><br class=""></div><div class="">CELL_PARAMETERS angstrom</div><div class="">5.62403200000000 0.00000000000000 0.00000000000000</div><div class="">0.00000000000000 8.43604800000000 0.00000000000000</div><div class="">0.00000000000000 0.00000000000000 21.20955287898742</div><div class=""><br class=""></div><div class="">ATOMIC_POSITIONS angstrom</div></div><div class=""><div class="">Pt 1.4061651002 4.0599411310 -5.7765621345 </div><div class="">Pt 0.0001532941 1.7985387032 -5.2526504899 </div><div class="">Pt 4.2182087563 -0.4283346742 -4.7009783468 </div><div class="">Pt 0.0001642593 -2.6944921967 -4.1391134796 </div><div class="">Pt 1.4061214817 3.3208797727 -3.2112557851 </div><div class="">Pt 0.0000915723 0.9297515096 -2.5916767224 </div><div class="">Pt 4.2180697756 -1.4119961580 -2.0256141024 </div><div class="">Pt 0.0001681387 -3.6890216255 -1.3344432894 </div><div class="">Pt 1.4059482538 2.3757383517 -0.6457302061 </div><div class="">Pt 0.0000214244 0.0000043088 0.0000001310 </div><div class="">Pt 4.2180785861 -2.3757701390 0.6456919793 </div><div class="">Pt -0.0001254110 3.6890210622 1.3344441299 </div><div class="">Pt 1.4059592199 1.4120176059 2.0255905238 </div><div class="">Pt -0.0000516748 -0.9297449833 2.5916824674 </div><div class="">Pt 4.2179139971 -3.3208839102 3.2112850131 </div><div class="">Pt -0.0001088908 2.6944929715 4.1391339215 </div><div class="">Pt 1.4058199721 0.4283047406 4.7009005036 </div><div class="">Pt -0.0001689240 -1.7985466686 5.2526278998 </div><div class="">Pt 4.2178754128 -4.0599850729 5.7766502906 </div><div class="">Pt -1.4058643961 4.0599845309 -5.7766494636 </div><div class="">Pt 2.8121853437 1.7985474679 -5.2526244777 </div><div class="">Pt 1.4061986231 -0.4283048223 -4.7009008877 </div><div class="">Pt 2.8121251844 -2.6944951419 -4.1391305996 </div><div class="">Pt -1.4059029525 3.3208833141 -3.2112851898 </div><div class="">Pt 2.8120672554 0.9297446276 -2.5916778170 </div><div class="">Pt 1.4060647774 -1.4120175477 -2.0255903657 </div><div class="">Pt 2.8121415804 -3.6890202774 -1.3344404060 </div><div class="">Pt -1.4060678415 2.3757703137 -0.6456913229 </div><div class="">Pt 2.8119945756 -0.0000043088 -0.0000001310 </div><div class="">Pt 1.4060730016 -2.3757385264 0.6457295497 </div><div class="">Pt 2.8118476919 3.6890208407 1.3344395655 </div><div class="">Pt -1.4060617729 1.4119960999 2.0256139443 </div><div class="">Pt 2.8119248472 -0.9297511539 2.5916720720 </div><div class="">Pt 1.4058994737 -3.3208791766 3.2112559618 </div><div class="">Pt 2.8118514471 2.6944943671 4.1391101577 </div><div class="">Pt -1.4061953515 0.4283347559 4.7009787310 </div><div class="">Pt 2.8118622861 -1.7985395025 5.2526470679 </div><div class="">Pt 1.4058558831 -4.0599405891 5.7765613074 </div></div><div class=""></snip></div><div class=""><br class=""></div><div class="">InputFile B:</div><div class=""><br class=""></div><div class=""><snip></div><div class=""><div class="">&CONTROL</div><div class=""> verbosity = 'high'</div><div class=""> tprnfor = .true.</div><div class=""> forc_conv_thr = 1e-09</div><div class=""> pseudo_dir = './'</div><div class="">/</div><div class="">&SYSTEM</div><div class=""> ecutwfc = 35</div><div class=""> ecutrho = 560</div><div class=""> occupations = 'smearing'</div><div class=""> degauss = 1e-05</div><div class=""> ntyp = 1</div><div class=""> nat = 38</div><div class=""> ibrav = 0</div><div class="">/</div><div class="">&ELECTRONS</div><div class=""> electron_maxstep = 200</div><div class=""> conv_thr = 1e-09</div><div class=""> mixing_beta = 0.3</div><div class=""> startingpot = 'atomic'</div><div class=""> startingwfc = 'atomic+random'</div><div class="">/</div><div class="">&IONS</div><div class="">/</div><div class="">&CELL</div><div class="">/</div><div class=""><br class=""></div><div class="">ATOMIC_SPECIES</div><div class="">Pt 195.084 Pt.pbe-n-kjpaw_psl.1.0.0.UPF</div><div class=""><br class=""></div><div class="">K_POINTS automatic</div><div class="">6 9 1 0 0 0</div><div class=""><br class=""></div><div class="">CELL_PARAMETERS angstrom</div><div class="">5.62403200000000 0.00000000000000 0.00000000000000</div><div class="">0.00000000000000 8.43604800000000 0.00000000000000</div><div class="">0.00000000000000 0.00000000000000 21.20955287898742</div><div class=""><br class=""></div><div class="">ATOMIC_POSITIONS angstrom</div></div><div class=""><div class="">Pt 1.4061436758 4.0599368223 4.8282141739 </div><div class="">Pt 0.0001318697 1.7985343944 5.3521258185 </div><div class="">Pt 4.2181873319 8.0077090170 5.9037979616 </div><div class="">Pt 0.0001428348 5.7415514945 6.4656628288 </div><div class="">Pt 1.4061000572 3.3208754639 7.3935205233 </div><div class="">Pt 0.0000701479 0.9297472008 8.0130995860 </div><div class="">Pt 4.2180483511 7.0240475332 8.5791622060 </div><div class="">Pt 0.0001467143 4.7470220657 9.2703330190 </div><div class="">Pt 1.4059268293 2.3757340429 9.9590461024 </div><div class="">Pt 0.0000000000 0.0000000000 10.6047764395 </div><div class="">Pt 4.2180571617 6.0602735522 11.2504682877 </div><div class="">Pt 5.6238851646 3.6890167534 11.9392204383 </div><div class="">Pt 1.4059377955 1.4120132971 12.6303668322 </div><div class="">Pt 5.6239589008 7.5062987079 13.1964587759 </div><div class="">Pt 4.2178925726 5.1151597810 13.8160613216 </div><div class="">Pt 5.6239016848 2.6944886627 14.7439102300 </div><div class="">Pt 1.4057985477 0.4283004318 15.3056768121 </div><div class="">Pt 5.6238416516 6.6374970226 15.8574042082 </div><div class="">Pt 4.2178539884 4.3760586184 16.3814265991 </div><div class="">Pt 4.2181461795 4.0599802221 4.8281268449 </div><div class="">Pt 2.8121639193 1.7985431591 5.3521518307 </div><div class="">Pt 1.4061771987 8.0077388689 5.9038754207 </div><div class="">Pt 2.8121037600 5.7415485493 6.4656457088 </div><div class="">Pt 4.2181076231 3.3208790053 7.3934911186 </div><div class="">Pt 2.8120458310 0.9297403189 8.0130984914 </div><div class="">Pt 1.4060433530 7.0240261435 8.5791859428 </div><div class="">Pt 2.8121201560 4.7470234138 9.2703359025 </div><div class="">Pt 4.2179427341 2.3757660049 9.9590849856 </div><div class="">Pt 2.8119731512 8.4360393824 10.6047761774 </div><div class="">Pt 1.4060515772 6.0603051649 11.2505058581 </div><div class="">Pt 2.8118262675 3.6890165319 11.9392158740 </div><div class="">Pt 4.2179488027 1.4119917911 12.6303902528 </div><div class="">Pt 2.8119034227 7.5062925373 13.1964483805 </div><div class="">Pt 1.4058780493 5.1151645146 13.8160322703 </div><div class="">Pt 2.8118300227 2.6944900583 14.7438864662 </div><div class="">Pt 4.2178152240 0.4283304471 15.3057550394 </div><div class="">Pt 2.8118408617 6.6375041887 15.8574233764 </div><div class="">Pt 1.4058344587 4.3761031021 16.3813376159 </div></div><div class=""></snip></div><div class=""><br class=""></div><div class="">Symmetry found with InputFile A:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">…</div><div class=""><div class=""> 2 Sym. Ops., with inversion, found</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> s frac. trans.</div><div class=""><br class=""></div><div class=""> isym = 1 identity </div><div class=""><br class=""></div><div class=""> cryst. s( 1) = ( 1 0 0 )</div><div class=""> ( 0 1 0 )</div><div class=""> ( 0 0 1 )</div><div class=""><br class=""></div><div class=""> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )</div><div class=""> ( 0.0000000 1.0000000 0.0000000 )</div><div class=""> ( 0.0000000 0.0000000 1.0000000 )</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> isym = 2 inversion </div><div class=""><br class=""></div><div class=""> cryst. s( 2) = ( -1 0 0 )</div><div class=""> ( 0 -1 0 )</div><div class=""> ( 0 0 -1 )</div><div class=""><br class=""></div><div class=""> cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )</div><div class=""> ( 0.0000000 -1.0000000 0.0000000 )</div><div class=""> ( 0.0000000 0.0000000 -1.0000000 )</div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div></div><div class="">Symmetry found with InputFile B:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">…</div><div class=""><div class=""> No symmetry found</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> s frac. trans.</div><div class=""><br class=""></div><div class=""> isym = 1 identity </div><div class=""><br class=""></div><div class=""> cryst. s( 1) = ( 1 0 0 )</div><div class=""> ( 0 1 0 )</div><div class=""> ( 0 0 1 )</div><div class=""><br class=""></div><div class=""> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )</div><div class=""> ( 0.0000000 1.0000000 0.0000000 )</div><div class=""> ( 0.0000000 0.0000000 1.0000000 )</div><div class=""><br class=""></div><div class="">…</div></div><div class=""></snip></div><div class=""><br class=""></div><br class=""><div class="">
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