[QE-users] Symmetry detection by pw.x
Offermans Willem
willem.offermans at vito.be
Tue Mar 23 17:57:26 CET 2021
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.Offermans at Vito.be
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