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<body>Dear all:<BR> I encounter a problem when I use the q2r.x transform the dynamical matrix of gamma point to interatomic force constants in real space.<BR> The system in my calculation is a Si-supercell composed of 64 Si atoms. I want to get some properties of it, like phdos, vibrational energy, entropy and so on. Following example02 and 06 indication, I calculate the dynamical matrix at the gamma point of the supercell after scf calculation( scf use 2x2x2 k_points). When I call q2r.x to calculate IFC's in real space, it complains the follow errors:<BR>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<BR> transforming Si-bulk.q2r.in C(q) => C(R)...forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file stdin, line 5, position 5<BR>Image PC Routine Line Source<BR>q2r.x 083C4220 Unknown Unknown Unknown<BR>q2r.x 083C2721 Unknown Unknown Unknown<BR>q2r.x 083996D6 Unknown Unknown Unknown<BR>q2r.x 0835F4FC Unknown Unknown Unknown<BR>q2r.x 0837AA50 Unknown Unknown Unknown<BR>q2r.x 0804D3AE Unknown Unknown Unknown<BR>q2r.x 0804D206 Unknown Unknown Unknown<BR>libc.so.6 B7E1687C Unknown Unknown Unknown<BR>q2r.x 0804D141 Unknown Unknown Unknown<BR>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<BR> It look likes like that the errors come from some mistakes in my input files.Following are the input files of ph.x and q2r.x:<BR>ph.x input-file:<BR>
<BR>phonons of Si at gamma<BR>&inputph<BR> tr2_ph = 1.0d-12<BR> outdir = '/tmp/tmp_1'<BR> prefix = 'si-ph'<BR> epsil = .true.<BR> amass(1) = 28.0855<BR> fildyn = 'si-bulk.dynG'<BR>/<BR>0.0 0.0 0.0<BR>
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and q2r.x input-file:<BR>
<BR>&input<BR> fildyn = 'si-bulk.dynG'<BR> zasr = 'simple'<BR> flfrc = 'si-bulk.fc'<BR> nr1=2, nr2=2, nr3=2<BR> nfile = 1<BR> filin = 'si-bulk.dynG'<BR>/<BR>
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I am still troubled with the errors though I searched some topics related it through the maillist. Would you help me solve it? Any suggestions are appreciated!<BR>
<BR>Best regards!<BR>
<BR>yours, shangyi<BR>
ps: the q2r.x works well in example06<BR>
<BR>
<BR>
Graduate school of China academy of science <BR><br /><hr />中国十大热门旅游景点 <a href='http://search.msn.com/results.aspx?q=%E4%B8%AD%E5%9B%BD%E5%8D%81%E5%A4%A7%E9%A3%8E%E6%99%AF&mkt=zh-CN&form=QBRE' target='_new'>了解更多信息！</a></body>
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