<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br>Dear all,<br><br>Titanium belongs to the
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(n° 194) space group. I would like somebody to confirm that my attached <br>input section concerning the bravais lattice and specially the atomic positions are good.<br><br>&SYSTEM<br>ibrav=4<br>celldm(1)=5.576203<br>celldm(3)=1.587874<br>nat=2<br>ntyp=1<br>ecutwfc=40.0<br>/<br>&ELECTRONS<br>diagonalization='cg'<br>/<br>ATOMIC_SPECIES<br>Ti 47.867 Ti.pw91-nsp-van.UPF<br>ATOMIC_POSITIONS<br>Ti 0.3333 0.6666 0.2500<br>Ti 0.6666 0.3333 0.7500<br>K_POINTS automatic<br>8 8 4 0 0 0<br><br><br>Best regards<br><br>*********************<br>Bertrand SITAMTZE<br>PhD student<br>Department of Physics<br>University of Yaoundé I-Cameroon<br>***********************<br><br></td></tr></table><br>