<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear users and Matteo, <div class=""><br class=""></div><div class="">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 < res_mat.in I got the next error:</div><div class=""><br class=""></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 class="">Image PC Routine Line Source <br class="">r.x 0000000000A2F2CE Unknown Unknown Unknown<br class="">r.x 0000000000A2DD66 Unknown Unknown Unknown<br class="">r.x 00000000009EBB42 Unknown Unknown Unknown<br class="">r.x 00000000009ABBEB Unknown Unknown Unknown<br class="">r.x 00000000009AB152 Unknown Unknown Unknown<br class="">r.x 00000000009BCE40 Unknown Unknown Unknown<br class="">r.x 000000000040ADD2 Unknown Unknown Unknown<br class="">r.x 00000000004095DC Unknown Unknown Unknown<br class="">libc.so.6 000000368121ECDD Unknown Unknown Unknown<br class=""><div class="">r.x 00000000004094D9 Unknown Unknown Unknown </div><div class=""><br class=""></div><div class="">For the perturbations I did (-0.1,-0.05, 0, 0.05,0.1).</div><div class=""><br class=""></div><div class="">This is my res_mat.in file:</div><div class=""><br class=""></div><div class="">&input_mat<br class=""> ntyp = 1<br class=""> na(1) = 2 <br class=""> nalfa = 5<br class=""> filepos = 'Fe_conventional.pos.in'<br class=""> back = 'neutral'<br class=""> filednda = 'dnda_Fe_conventional.in'<br class=""> n1 = 5<br class=""> n2 = 5<br class=""> n3 = 5<br class="">&end</div><div class=""><br class=""></div><div class="">My Fe_conventional.pos.in:</div><div class=""><br class=""></div><div class="">5.3526 0.0 0.0<br class="">0.0 5.3526 0.0<br class="">0.0 0.0 5.3526<br class="">0.0 0.0 0.0<br class="">0.5 0.5 0.5</div><div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">Here is the pos.in of Matteo’s example:</div><div class=""><br class=""></div>10.d0 0.d0 0.d0<br class="">0.d0 10.d0 0.d0<br class="">0.d0 0.d0 10.d0<br class="">0.d0 0.d0 0.d0<br class=""><div class="">0.5d0 0.5d0 0.5d0 </div><div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">My dnda_Fe_conventional.in is:</div><div class="">dn_1_da_1_Fe_conventional.dat dn0_1_da_1_Fe_conventional.dat<br class="">dn_2_da_1_Fe_conventional.dat dn0_2_da_1_Fe_conventional.dat<br class=""><br class=""></div><div class="">My dn files are:</div><div class="">dn_1_da_1_Fe_conventional.dat:</div><div class="">-0.10 7.24564<br class="">-0.05 7.23595<br class="">0.00 7.22621<br class="">0.05 7.21643<br class="">0.10 7.20658</div><div class="">dn_2_da_1_Fe_conventional.dat:</div><div class="">-0.10 7.21616<br class="">-0.05 7.22119<br class="">0.00 7.22622<br class="">0.05 7.23126<br class="">0.10 7.23633</div><div class="">dn0_1_da_1_Fe_conventional.dat:</div><div class="">-0.10 6.66416<br class="">-0.05 6.64489<br class="">0.00 6.62575<br class="">0.05 6.60679<br class="">0.10 6.58807</div><div class="">dn0_2_da_1_Fe_conventional.dat:<br class=""></div><div class="">-0.10 6.60641<br class="">-0.05 6.61609<br class="">0.00 6.62575<br class="">0.05 6.63541<br class="">0.10 6.64510</div><div class=""><br class=""></div><div class="">Hope you can give me some advise and thanks for the time.</div><div class=""><br class=""></div><div class="">Kind regards, </div><div class=""><br class=""></div><div class="">Ariadna </div><div class=""><br class=""></div><div class=""><div class=""><span style="orphans: 2; widows: 2;" class="">––––––––––––––––––––––––––</span></div><div class="">Dr. Ariadna Blanca Romero</div><div class="">Research Associate </div><div class="">Imperial College London</div></div><br class=""><br class=""><div apple-content-edited="true" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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