<div>yes,before pho calculation ,i have computed "scf" .the water. in is this </div>
<div> &system<br>ibrav = 0,<br> nat = 15,<br> ntyp = 2,<br> ecutwfc = 29.98744D0,<br> ecutrho =200<br> occupations = "smearing",<br> smearing = "gauss",<br> degauss =
0.003D0,</div>
<div>if it is unsuitable ,i have no idea to use what occupations and so on .please help me .thanks </div>
<div>my name is xu yuehua<br>affilation: physics depatment </div>
<div> nanjing university china.<br> </div>
<div> </div>
<div><br> </div>
<div><span class="gmail_quote">2007/5/22, Nicola Marzari <<a href="mailto:marzari@mit.edu">marzari@mit.edu</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">xu yuehua wrote:<br>> hello all<br>> i am now compute the phonon calculation at G of h2o, but it has a error
<br>> in *out as following: i do not kown what is the meaning?would you tell<br>> me what happened ?<br>><br>><br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> from phq_readin : error # 1
<br>> no elec. field with metals<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br>One possibility is that your calculation was set up as if it<br>were a metallic system, with fractional occupations and smearing.
<br><br>Is this the case ?<br><br>As I've mentioned before, I'll stop answering to anyone<br>that doesn't sign their emails in full, with name and<br>affiliation.<br><br> nicola<br>
<br>---------------------------------------------------------------------<br>Prof Nicola Marzari Department of Materials Science and Engineering<br>13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA<br>
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