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<pre>Dear all,<br><br>I am studying a compound with P63/m structure.<br><br>But the program complain:<br><br> warning: symmetry operation # 2 not allowed. fractional translation:<br> 0.0000000 0.0000000 0.5000000 in crystal coordinates<br> warning: symmetry operation # 5 not allowed. fractional translation:<br> 0.0000000 0.0000000 0.5000000 in crystal coordinates<br> warning: symmetry operation # 6 not allowed. fractional translation:<br> 0.0000000 0.0000000 0.5000000 in crystal coordinates<br> warning: symmetry operation # 14 not allowed. fractional translation:<br> 0.0000000 0.0000000 0.5000000 in crystal coordinates<br> warning: symmetry operation # 17 not allowed. fractional translation:<br> 0.0000000 0.0000000 0.5000000 in crystal coordinates<br> warning: symmetry operation # 18 not allowed. fractional translation:<br> 0.0000000 0.0000000 0.5000000 in crystal coordinates<br><br><br>Our compound has P63/m structure (176 space group). And following is the setup:<br><br>--------------------------------------------<br> &system<br> ibrav= 4, celldm(1) =10.726090,<br> celldm(3)=1.25440, nat= 12, ntyp= 2, ecutwfc =35.0,ecutrho=300<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05<br> /<br> &electrons<br> diagonalization='david'<br> mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> La 138.9055 La.pbe-n-bpaw.UPF<br> Si 28.0855 Si.pbe-n-van.UPF<br>ATOMIC_POSITIONS crystal<br>La 0.00000000 0.00000000 0.50000000<br>La 0.00000000 0.00000000 0.00000000<br>Si 0.48000000 0.99000000 0.75000000<br>Si 0.01000000 0.49000000 0.75000000<br>Si 0.51000000 0.52000000 0.75000000<br>Si 0.52000000 0.01000000 0.25000000<br>Si 0.99000000 0.51000000 0.25000000<br>Si 0.49000000 0.48000000 0.25000000<br>Si 0.333333333 0.666666666 0.50000000<br>Si 0.666666666 0.333333333 0.00000000<br>Si 0.666666666 0.333333333 0.50000000<br>Si 0.333333333 0.666666666 0.00000000<br>K_POINTS automatic<br>6 6 5 0 0 0<br>--------------------------------------------<br><br>Following is "atomic positions are in cartesian coordinates" printed by the program<br><br> site n. atom positions (alat units)<br> 1 La tau( 1) = ( 0.0000000 0.0000000 0.6272000 )<br> 2 La tau( 2) = ( 0.0000000 0.0000000 0.0000000 )<br> 3 Si tau( 3) = ( -0.0150000 0.8573651 0.9408000 )<br> 4 Si tau( 4) = ( -0.2350000 0.4243524 0.9408000 )<br> 5 Si tau( 5) = ( 0.2500000 0.4503332 0.9408000 )<br> 6 Si tau( 6) = ( 0.5150000 0.0086603 0.3136000 )<br> 7 Si tau( 7) = ( 0.7350000 0.4416730 0.3136000 )<br> 8 Si tau( 8) = ( 0.2500000 0.4156922 0.3136000 )<br> 9 Si tau( 9) = ( 0.0000000 0.5773503 0.6272000 )<br> 10 Si tau( 10) = ( 0.5000000 0.2886751 0.0000000 )<br> 11 Si tau( 11) = ( 0.5000000 0.2886751 0.6272000 )<br> 12 Si tau( 12) = ( 0.0000000 0.5773503 0.0000000 )<br><br><br>I cannot find any error in the setup. So why there is a warning about the symmetry operation? Does it serious problem?<br><br>Thanks<br><br>Xiangang Wan<br>Department of Physics<br>Nanjing University<br></pre> </div></body>
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