<div dir="ltr"><div>Dear QE users;</div><div>I am trying to calculate efg and nmr for the following example.  last Unfortunately, even though I reinstalled Quantum Espresso and reduced the version to 6.1, I still get the old error. I have attached the SCF and EFG input files below. Thanks in advance for any help.</div><div><br></div><div>---------------------------------------------------------------------</div><div>&control<br>calculation = 'scf'<br>restart_mode = 'from_scratch'<br>outdir = '/home/hamed/Desktop/quartz/out'<br>pseudo_dir = '/home/hamed/Desktop/ps' ,<br>verbosity = 'high'<br>tstress = .true.<br>tprnfor = .true.<br>/<br>&system<br>ibrav = 0<br>celldm(1) = 1.0<br>nat = 9<br>ntyp = 2<br>ecutwfc = 80<br>nosym = .true.<br>spline_ps = .true.<br>/<br>&electrons<br>diago_thr_init = 1e-4<br>conv_thr = 1e-10<br>mixing_mode = 'plain'<br>mixing_beta = 0.7<br>diagonalization = 'david'<br>/ <br>ATOMIC_SPECIES<br>Si 28.086 Si.pbe-tm-gipaw.UPF<br>O 15.999 O.pbe-tm-gipaw.UPF <br>ATOMIC_POSITIONS crystal<br>Si 0.4699 0.0000 0.33333333<br>Si 0.0000 0.4699 0.66666667<br>Si -0.4699 -0.4699 0.0000000<br>O 0.413 0.2668 0.214<br>O -0.2668 0.1462 0.54733333<br>O -0.1462 -0.413 0.88066667<br>O 0.2668 0.413 -0.214<br>O -0.413 -0.1462 0.11933333<br>O 0.1462 -0.2668 0.45266667<br>CELL_PARAMETERS alat<br>9.2861179 0.000000 0.000000<br>-4.6430589 8.042014 0.000000<br>0.0000000 0.000000 10.215864 <br>K_POINTS automatic<br>2 2 2 1 1 1<br></div><div>-----------------------------------------------------------------------------</div><div>&inputgipaw<br>job = 'efg'<br>tmp_dir = '/home/hamed/Desktop/quartz/out'<br>diagonalization = 'cg'<br>verbosity = 'high'<br>q_gipaw = 0.01<br>spline_ps = .true.<br>use_nmr_macroscopic_shape = .true.<br>Q_efg(1) = 1.000<br>Q_efg(2) = -2.558<br>/<br></div><div>-----------------------------------------------------------------------------</div>Program QE v.6.1 starts on 13Sep2020 at  8:10:40 <br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br>     Serial version<br><br>     ***** This is GIPAW svn revision unknown      *****<br><br>     Parallelizing q-star over 1 images<br><br>     Reading data from directory:<br>     /home/hamed/Desktop/quartz/outpwscf.save<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine pw_readfile (1):<br>     error opening xml data file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><div><br></div><div>======================================================</div><div>Truly yours,</div><div>H Asadi,</div><div>KN Toosi university of technology</div><div><a href="mailto:hasadi@mail.kntu.ac.ir">hasadi@mail.kntu.ac.ir</a></div><div>+989126193984<br></div></div>