Dear Xiangang Wan, there is a section in the manual and a few thousand posts in the mailing list archive explaining this issue. best,
Stefano de Gironcoli - SISSA and DEMOCRITOS thereOn 08/17/2011 08:23 AM, Lo_wan_2005XW wrote: > Dear all, > > I am studying a compound with P63/m structure. > > But the program complain: > > warning: symmetry operation # 2 not allowed. fractional translation: > 0.0000000 0.0000000 0.5000000 in crystal coordinates > warning: symmetry operation # 5 not allowed. fractional translation: > 0.0000000 0.0000000 0.5000000 in crystal coordinates > warning: symmetry operation # 6 not allowed. fractional translation: > 0.0000000 0.0000000 0.5000000 in crystal coordinates > warning: symmetry operation # 14 not allowed. fractional translation: > 0.0000000 0.0000000 0.5000000 in crystal coordinates > warning: symmetry operation # 17 not allowed. fractional translation: > 0.0000000 0.0000000 0.5000000 in crystal coordinates > warning: symmetry operation # 18 not allowed. fractional translation: > 0.0000000 0.0000000 0.5000000 in crystal coordinates > > > Our compound has P63/m structure (176 space group). And following is the > setup: > > -------------------------------------------- > &system > ibrav= 4, celldm(1) =10.726090, > celldm(3)=1.25440, nat= 12, ntyp= 2, ecutwfc =35.0,ecutrho=300 > occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 > / > &electrons > diagonalization='david' > mixing_beta = 0.7 > / > ATOMIC_SPECIES > La 138.9055 La.pbe-n-bpaw.UPF > Si 28.0855 Si.pbe-n-van.UPF > ATOMIC_POSITIONS crystal > La 0.00000000 0.00000000 0.50000000 > La 0.00000000 0.00000000 0.00000000 > Si 0.48000000 0.99000000 0.75000000 > Si 0.01000000 0.49000000 0.75000000 > Si 0.51000000 0.52000000 0.75000000 > Si 0.52000000 0.01000000 0.25000000 > Si 0.99000000 0.51000000 0.25000000 > Si 0.49000000 0.48000000 0.25000000 > Si 0.333333333 0.666666666 0.50000000 > Si 0.666666666 0.333333333 0.00000000 > Si 0.666666666 0.333333333 0.50000000 > Si 0.333333333 0.666666666 0.00000000 > K_POINTS automatic > 6 6 5 0 0 0 > -------------------------------------------- > > Following is "atomic positions are in cartesian coordinates" printed by the > program > > site n. atom positions (alat units) > 1 La tau( 1) = ( 0.0000000 0.0000000 0.6272000 ) > 2 La tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) > 3 Si tau( 3) = ( -0.0150000 0.8573651 0.9408000 ) > 4 Si tau( 4) = ( -0.2350000 0.4243524 0.9408000 ) > 5 Si tau( 5) = ( 0.2500000 0.4503332 0.9408000 ) > 6 Si tau( 6) = ( 0.5150000 0.0086603 0.3136000 ) > 7 Si tau( 7) = ( 0.7350000 0.4416730 0.3136000 ) > 8 Si tau( 8) = ( 0.2500000 0.4156922 0.3136000 ) > 9 Si tau( 9) = ( 0.0000000 0.5773503 0.6272000 ) > 10 Si tau( 10) = ( 0.5000000 0.2886751 0.0000000 ) > 11 Si tau( 11) = ( 0.5000000 0.2886751 0.6272000 ) > 12 Si tau( 12) = ( 0.0000000 0.5773503 0.0000000 ) > > > I cannot find any error in the setup. So why there is a warning about the > symmetry operation? Does it serious problem? > > Thanks > > Xiangang Wan > Department of Physics > Nanjing University > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110817/21ef02c6/attachment-0001.htm
