<div dir="ltr">Dear all,<div><br></div><div>I'm a new user of QE. I wish to use the QHA code to obtain Free energy for Ni as a function of volume and temperature. I compiled the latest release of QE successfully, without any errors. But when I tried to run example files (Al) in the QHA folder, I got the following output: </div><div><br></div><div>"</div><div>
<p class=""><span class="">****** input tetrahedra for BZ-integration ******</span></p>
<p class=""><span class=""> 4 1 12</span></p>
<p class=""><span class=""> 0.000000 0.000000 0.000000</span></p>
<p class=""><span class=""> 0.500000 0.500000 0.500000</span></p>
<p class=""><span class=""> 0.500000 0.000000 0.000000</span></p>
<p class=""><span class=""> 0.500000 0.500000 0.000000</span></p>
<p class=""><span class="">****** input tetrahedra for BZ-integration ******</span></p>
<p class=""><span class="">********************** generate_tetra *********************</span></p>
<p class=""><span class=""> NT0= 1 NTETMX= 1728</span></p>
<p class=""><span class=""> 0.0000 0.5000 0.5000 0.5000</span></p>
<p class=""><span class=""> 0.0000 0.5000 0.0000 0.5000</span></p>
<p class=""><span class=""> 0.0000 0.5000 0.0000 0.0000</span></p>
<p class=""><span class=""> 1.0000 1.0000 1.0000 1.0000</span></p>
<p class=""><span class=""> volume of tetrahedron = 0.02083</span></p>
<p class=""><span class=""> total volume of BZ is = 0.0208 omg48= 96.0000</span></p>
<p class=""><span class="">****************** end of generate_tetra ******************</span></p>
<p class=""><span class=""> Recalculating omega(q) from C(R)</span></p>
<p class=""><span class="">./run_Phonon_DOS.sh: line 189: /scratch/conte/v/venkata3/espresso-5.1/QHA/bin/Partial_phonon_DOS.x: No such file or directory</span></p>
<p class=""><span class=""> natoms== 4</span></p>
<p class=""><span class=""> irec==== 168</span></p>
<p class=""><span class=""> 0.75000000000000000 </span></p>
<p class=""><span class=""> Al1 Al2 </span></p>
<p class=""><span class=""> nstep==== 446</span></p>
<p class=""><span class="">153.7215153.7215153.7223</span></p>
<p class=""><span class="">145.6765155.2405155.2451</span></p>
<p class=""><span class="">153.6642153.6642153.6645</span></p>
<p class=""><span class="">150.1399150.1485157.9149</span></p>
<p class=""><span class="">137.3023159.5947159.6110</span></p>
<p class=""><span class="">145.7365155.1528155.1576</span></p>
<p class=""><span class="">141.9176153.1774160.8602</span></p>
<p class=""><span class="">153.4544153.4545153.4553</span></p>
<p class=""><span class="">150.1386150.1470157.7811</span></p>
<p class=""><span class="">147.2314147.2462162.6442</span></p>
<p class=""><span class="">128.6174158.9711166.1367</span></p>
<p class=""><span class=""> E_min= 0.0000000000000000 E_max= 319.81650000000002 </span></p>
<p class=""><span class=""> nstep==== 446</span></p>
<p class=""><span class="">****** input tetrahedra for BZ-integration ******</span></p>
<p class=""><span class=""> 4 1 12</span></p>
<p class=""><span class=""> 0.000000 0.000000 0.000000</span></p>
<p class=""><span class=""> 0.500000 0.500000 0.500000</span></p>
<p class=""><span class=""> 0.500000 0.000000 0.000000</span></p>
<p class=""><span class=""> 0.500000 0.500000 0.000000</span></p>
<p class=""><span class="">****** input tetrahedra for BZ-integration ******</span></p>
<p class=""><span class="">********************** generate_tetra *********************</span></p>
<p class=""><span class=""> NT0= 1 NTETMX= 1728</span></p>
<p class=""><span class=""> 0.0000 0.5000 0.5000 0.5000</span></p>
<p class=""><span class=""> 0.0000 0.5000 0.0000 0.5000</span></p>
<p class=""><span class=""> 0.0000 0.5000 0.0000 0.0000</span></p>
<p class=""><span class=""> 1.0000 1.0000 1.0000 1.0000</span></p>
<p class=""><span class=""> volume of tetrahedron = 0.02083</span></p>
<p class=""><span class=""> total volume of BZ is = 0.0208 omg48= 96.0000</span></p>
<p class=""><span class="">****************** end of generate_tetra ******************</span></p>
<p class=""><span class="">At line 16 of file Partial_pdos.f (unit = 12, file = '<a href="http://partial_pdos.in">partial_pdos.in</a>')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">cp: cannot stat `PHDOS.out': No such file or directory</span></p>
<p class=""><span class="">At line 58 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">At line 71 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.Al1')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">mv: cannot stat `Displacements': No such file or directory</span></p>
<p class=""><span class="">At line 58 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">At line 71 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.Al2')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">mv: cannot stat `Displacements': No such file or directory</span></p>
<p class=""><span class="">At line 58 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">At line 71 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.Al3')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">mv: cannot stat `Displacements': No such file or directory</span></p>
<p class=""><span class="">At line 58 of file Atom_projected_properties.f90 (unit = 9, file = 'projected.DOS')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">At line 71 of file Mean_square_displacement.f90 (unit = 1, file = 'projected_DOS.Al4')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">mv: cannot stat `Displacements': No such file or directory</span></p>
<p class=""><span class="">At line 53 of file Debye.f90 (unit = 9, file = 'T_Debye.in')</span></p>
<p class=""><span class="">Fortran runtime error: Bad integer for item 1 in list input</span></p>
<p class=""><span class="">At line 92 of file F_QHA.f90 (unit = 1, file = 'PHDOS.out')</span></p>
<p class=""><span class="">Fortran runtime error: End of file</span></p>
<p class=""><span class="">Phonon DOS and Quasiharmonic calculations have finished.</span></p>
<p class=""><span class="">Now you can analyse these data using Gnuplot or xmgrace</span></p>
<p class=""><span class="">Enjoy!</span></p><p class=""><span class="">"</span></p><div>I see that the problem starts with inability to find Partial_phonon_DOS.x. I just don't have that in my bin directory. Could someone please let me know what I'm doing wrong here?</div><div><br></div><div>Thanks,</div>-- <br><div class="gmail_signature"><span style="font-family:verdana,sans-serif">AJEY VENKATARAMAN<b><i><br></i></b></span>Graduate student</div><div class="gmail_signature">Purdue University</div>
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