<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">The function of q2r.x is summarizing a series of dynamic matrics and transferring to real space force constants by FFT. Such series dyn files, declaring as fildyn='*' in the input file of q2r.x, are named as *0, *1, *2,..., where *0 contains the dyn files list.<br>Therefore, when you have only one dyn file, it is not recommanded to form the force constants. Or, if you really want, you can make a file, let's call it dyn.G0, and write such contents in it:<br><i><span style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">1 1 1</span><br><span style="color: rgb(255, 0, 0);">1</span><br><span style="color: rgb(255, 0, 0);">0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00</span></span></i><br>Then change the file name of dyn.G to dyn.G1, and using q2r.x by the input:<br><i><span style="color: rgb(0, 255, 255);"><span style="color: rgb(0, 255, 255);"></span></span></i><span style="color: rgb(0, 0, 255);"><i><span style="color: rgb(0, 255, 255);"><span style="color: rgb(0, 0, 255);">&input</span><br><span style="color: rgb(0, 0, 255);"> zasr = 'simple' ,</span><br><span style="color: rgb(0, 0, 255);"> fildyn = 'dyn.G' ,</span><br><span style="color: rgb(0, 0, 255);"> flfrc = 'fc' ,</span><br><span style="color: rgb(0, 0, 255);">/</span></span></i></span><br>I do not guarantee such a method can help you to achieve meaningful result~~~~<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2012-01-27 00:22:08,"bramha pandey" <pandey.bramha@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);">Dear QE Users..<br>good evening.<br><br>i got a problem when running the q2r.x code for obtaing the IFC file. I am using QE-4.3.2 on ubantu 11.10 of 32 bits<br><br>the error is shown;;;;<br><br> file /home/espresso-4.2/phcal/si/<div id=":2o3">
dyn.G0 not found<br>
reading grid info from input<br clear="all"><br><br>but i have a file of dyn.G not dyn.G0. I have also look in q2r.f90 file. <br><br>>>>> nr1,nr2,nr3: dimensions of the FFT grid formed by the q-point grid<br>
! nfile : number of files containing C(q_n), n=1,nfile<br> ! followed by nfile cards:<br> ! filin : name of file containing C(q_n)<br> ! The name and order of files is not important as long as q=0 is the first<<<<<br>
I am unable to exploit the meaning of above statement due to my new entrance in QE.<br><br>Thanks in advanced for your valuable time and suggestions.</div><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Assistant Professor (Electronics and Communication Engg)<br>GLA Group of Institutions, Mathura.<br>Ph. No. 08954143009<br>email id <a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a><br>
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