<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<p style="margin-top:0; margin-bottom:0">Hi all,</p>
<p style="margin-top:0; margin-bottom:0"><br>
</p>
<p style="margin-top:0; margin-bottom:0">I am getting an error while computing the phonon dispersion of a 2D material layer similar to trilayer graphene.</p>
<p style="margin-top:0; margin-bottom:0">I am using the example no 14 of Phonon as the guide.</p>
<p style="margin-top:0; margin-bottom:0">As per the procedure first, I perform an SCF calculation with the k-point grid of 15 X 15 X 1, followed by a ph.x calculation vi the following input file:</p>
<p style="margin-top:0; margin-bottom:0"><span style="font-size:12pt"><br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span style="font-size:12pt">&INPUTPH</span><br>
</p>
<p style="margin-top:0; margin-bottom:0"></p>
<div> prefix='c_qw',</div>
<div> outdir='./TEMP/',</div>
<div> ldisp=.true.</div>
<div> fildyn='c_qw.dyn',</div>
<div> nq1=5, nq2=5, nq3=1,</div>
<div> tr2_ph=1.0D-10,</div>
<div>/</div>
<div><span style="font-size:12pt"><br>
</span></div>
<div><span style="font-size:12pt">The calculation of interatomic forces is done via q2r.x, using this input</span><br>
</div>
<div><span style="font-size:12pt"><br>
</span></div>
<div><span style="font-size:12pt">&INPUT</span><br>
</div>
<div>
<div> fildyn='c_qw.dyn',</div>
<div> zasr='simple',</div>
<div> flfrc='C_qw_IFC.fc',</div>
<div>/</div>
<div><span style="font-size:12pt"><br>
</span></div>
<div><span style="font-size:12pt">Till here there are no problems, but when I run
</span>matdyn<span style="font-size:12pt"> code using the below input </span></div>
</div>
<div><span style="font-size:12pt"><br>
</span></div>
<div><span style="font-size:12pt">&INPUT</span><br>
</div>
<div>
<div> asr='simple',</div>
<div> flfrc='C_qw_IFC.fc',</div>
<div> flfrq='C_qw.freq',</div>
<div> q_in_band_form=.true.,</div>
<div>/</div>
<div>4</div>
<div>0.0000 0.0000 0.0000 30</div>
<div>0.5000 0.0000 0.0000 30</div>
<div>0.3333 0.3333 0.0000 30</div>
<div>0.0000 0.0000 0.0000 30</div>
<div><br>
</div>
</div>
<div>I get the following error in the matdyn output:</div>
<div>
<div><br>
</div>
<div> Message from routine matdyn:</div>
<div> Z* not found in file C_qw_IFC.fc, TO-LO splitting at q=0 will be absent!</div>
<div> A direction for q was not specified:TO-LO splitting will be absent</div>
<div> Message from routine matdyn:</div>
<div> Z* not found in file C_qw_IFC.fc, TO-LO splitting at q=0 will be absent!</div>
<div> A direction for q was not specified:TO-LO splitting will be absent</div>
<div><br>
</div>
</div>
<div><span style="font-size: 12pt;">It is also to be noted that the *.gp file created does not have the correct format for plotting the phonon frequencies and
</span>plotband<span style="font-size: 12pt;">.x give an error:</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">Error reading k-point # 1</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div>Any solution to this problem.</div>
<div><br>
</div>
<div>Regards,</div>
<div>Ghadiyali Mohammed Kader<br>
Research Scholar<br>
Department of Physics<br>
University of Mumbai<br>
</div>
<p></p>
</div>
</body>
</html>