<div dir="ltr"><div dir="ltr"><div>Dear users,</div><div>Please find the attached
input files which I want to run using thermo_pw. After
making the three input files, I tried running the file using the
command:<br></div><div>"mpirun -np 8 -machinefile h1 /apps/codes/qe/6.4/bin/thermo_pw.x < <a href="http://cao.mur_lc_t.in" target="_blank">cao.mur_lc_t.in</a> > cao.mur_lc_t.out" <br></div><div><br></div><div>Doing this, the following files and directory were produced:</div><div>anhar_files CRASH g2 gnuplot_files therm_files<br> g3 h1 thermo_control<br><a href="http://cao.mur_lc_t.in" target="_blank">cao.mur_lc_t.in</a> dynamical_matrices g4 ph_control<br>cao.mur_lc_t.out elastic_constants g5 phdisp_files<br>cao_mur_lc_t.save energy_files g6 pseudo<br>cao_mur_lc_t.xml g1 g7 restart</div><div><br></div><div>But,
the run got terminated due to some reason and as you can see a file
named CRASH was produced. The CRASH file had the following error:</div><div><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 1<br> from pw_readschemafile : error # 1<br> xml data file not found<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 3<br> from pw_readschemafile : error # 1<br> xml data file not found<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 7<br> from pw_readschemafile : error # 1<br> xml data file not found<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 4<br> from pw_readschemafile : error # 1<br> xml data file not found<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>can anyone please explain me what can be the reason for this error? What should be the chronology of running the three files? <br></div><div>Thanks and regards.<br></div></div></div>