<div dir="ltr"><div><div><div>Dear Ariadna,<br><br></div>try to open resp_mat.f90 and check what it expects to read from the file connected to unit 11. It looks like it is not finding all the information it expects.<br><br></div>Regards,<br></div><div><br></div>Matteo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 15, 2015 at 10:00 AM, Ariadna Blanca Romero <span dir="ltr"><<a href="mailto:a.blanca-romero@imperial.ac.uk" target="_blank">a.blanca-romero@imperial.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear users and Matteo, <div><br></div><div>I complied successfully the resp_mat.f90 that comes along with Matteo’s tutorial of the school 2009. I wanted to test it using the simplest example of bulk Fe (the conventional cell with two atoms) as in the example of the tutorial. When I try to run r.x < <a href="http://res_mat.in" target="_blank">res_mat.in</a> I got the next error:</div><div><br></div>forrtl: severe (24): end-of-file during read, unit 11, file /export91/work/ablancar/QE/Work/PBE+U_work/ULR/Fe_conventional/PERTURBED/Fe_conventional.pos.<br>Image PC Routine Line Source <br>r.x 0000000000A2F2CE Unknown Unknown Unknown<br>r.x 0000000000A2DD66 Unknown Unknown Unknown<br>r.x 00000000009EBB42 Unknown Unknown Unknown<br>r.x 00000000009ABBEB Unknown Unknown Unknown<br>r.x 00000000009AB152 Unknown Unknown Unknown<br>r.x 00000000009BCE40 Unknown Unknown Unknown<br>r.x 000000000040ADD2 Unknown Unknown Unknown<br>r.x 00000000004095DC Unknown Unknown Unknown<br>libc.so.6 000000368121ECDD Unknown Unknown Unknown<br><div>r.x 00000000004094D9 Unknown Unknown Unknown </div><div><br></div><div>For the perturbations I did (-0.1,-0.05, 0, 0.05,0.1).</div><div><br></div><div>This is my <a href="http://res_mat.in" target="_blank">res_mat.in</a> file:</div><div><br></div><div>&input_mat<br> ntyp = 1<br> na(1) = 2 <br> nalfa = 5<br> filepos = '<a href="http://Fe_conventional.pos.in" target="_blank">Fe_conventional.pos.in</a>'<br> back = 'neutral'<br> filednda = 'dnda_Fe_conventional.in'<br> n1 = 5<br> n2 = 5<br> n3 = 5<br>&end</div><div><br></div><div>My <a href="http://Fe_conventional.pos.in" target="_blank">Fe_conventional.pos.in</a>:</div><div><br></div><div>5.3526 0.0 0.0<br>0.0 5.3526 0.0<br>0.0 0.0 5.3526<br>0.0 0.0 0.0<br>0.5 0.5 0.5</div><div><br></div><div>In this case my file differs from the one of Matteo (which I will append bellow) because I understood that the first three lines should be the lattice vectors, and in this case it is a cubic structure. I used my optimized lattice constant for Bulk Fe that is 5.3526 Bohr. The next two lines are the position of the atoms.</div><div><br></div><div>Here is the <a href="http://pos.in" target="_blank">pos.in</a> of Matteo’s example:</div><div><br></div>10.d0 0.d0 0.d0<br>0.d0 10.d0 0.d0<br>0.d0 0.d0 10.d0<br>0.d0 0.d0 0.d0<br><div>0.5d0 0.5d0 0.5d0 </div><div><br></div><div>Here the lattice vectors are different, why is 10 Bohr instead 5.42 Bohr as the lattice constant that was used in the example? The error I get could be related to this file? I noticed that after running r.x an empty file called “Fe_conventional.pos.” is generated when I get the error mentioned above.</div><div><br></div><div>My dnda_Fe_conventional.in is:</div><div>dn_1_da_1_Fe_conventional.dat dn0_1_da_1_Fe_conventional.dat<br>dn_2_da_1_Fe_conventional.dat dn0_2_da_1_Fe_conventional.dat<br><br></div><div>My dn files are:</div><div>dn_1_da_1_Fe_conventional.dat:</div><div>-0.10 7.24564<br>-0.05 7.23595<br>0.00 7.22621<br>0.05 7.21643<br>0.10 7.20658</div><div>dn_2_da_1_Fe_conventional.dat:</div><div>-0.10 7.21616<br>-0.05 7.22119<br>0.00 7.22622<br>0.05 7.23126<br>0.10 7.23633</div><div>dn0_1_da_1_Fe_conventional.dat:</div><div>-0.10 6.66416<br>-0.05 6.64489<br>0.00 6.62575<br>0.05 6.60679<br>0.10 6.58807</div><div>dn0_2_da_1_Fe_conventional.dat:<br></div><div>-0.10 6.60641<br>-0.05 6.61609<br>0.00 6.62575<br>0.05 6.63541<br>0.10 6.64510</div><div><br></div><div>Hope you can give me some advise and thanks for the time.</div><div><br></div><div>Kind regards, </div><div><br></div><div>Ariadna </div><div><br></div><div><div><span>––––––––––––––––––––––––––</span></div><div>Dr. Ariadna Blanca Romero</div><div>Research Associate </div><div>Imperial College London</div></div><br><br><div><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><br></div><br></div><br></div><br></div><br><br>
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