<html><head><style type="text/css">body{font:12px Arial;margin:3px;overflow-y:auto;overflow-x:auto}p{margin:0px;}blockquote, ol, ul{margin-top:0px;margin-bottom:0px;}</style></head>
<body><div style="DISPLAY: block"><DIV>Dear wien users</DIV>
<DIV> </DIV>
<DIV>I would like to generate slab surface (100 MoO3) from my orthorhombic</DIV>
<DIV>bulk structure (MoO3). I follow the suggestion founed on mailing list. But</DIV>
<DIV>the new struct file dont agree with I am searching.</DIV>
<DIV> </DIV>
<DIV>The steps that I follow are:</DIV>
<DIV> </DIV>
<DIV>1-generate the surface with supercell programme.</DIV>
<DIV> </DIV>
<DIV> Number of cells in x direction: 1</DIV>
<DIV> Number of cells in y direction: 1</DIV>
<DIV> Number of cells in z direction: 1</DIV>
<DIV> </DIV>
<DIV> Add vacuum in x-direction for surface-slab [bohr]: 20</DIV>
<DIV> Add vacuum in y-direction for surface-slab [bohr]: 0</DIV>
<DIV> Add vacuum in z-direction for surface slab [bohr]: 0</DIV>
<DIV> </DIV>
<DIV>2-run init_lapw :</DIV>
<DIV>The program complain about my file and suggest me a new structe file.</DIV>
<DIV>The sgroup program do the same thing. I accept the structe file proposed</DIV>
<DIV>by the programs Finally I get a structe file which look fine but when I run scf. I</DIV>
<DIV>get QT= L-B warninig (ghostband).</DIV>
<DIV> </DIV>
<DIV>Any suggestion!??</DIV>
<DIV> </DIV>
<DIV>Here I attached my MoO3-bulk, MoO3-slab and MoO3-slab.sgroup struct</DIV>
<DIV>files.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Thank you in advance.</DIV>
<DIV> </DIV>
<DIV>A. Vasseur</DIV></br><p style="margin-top:11px;padding-top:3px;background-image: url(http://mail.lycos.co.uk/Images/Mail/_content/dot.gif);background-repeat: repeat-x;background-position: 0px 0px;"><img src="http://premiummail.caramail.lycos.fr/Images/Mail/_icons/premium.gif"> Le n°1 des services de messagerie francophone ? <a href="http://login.caramail.lycos.fr" target="_blank"><font color="#CC0000"><b>Cliquez-ici pour le découvrir</b></font></a> !</div></body></html>