<div dir="ltr"><div class="gmail_default" style="font-size:large">Dear Users</div><div class="gmail_default" style="font-size:large">I am trying to calculate the phonon band structure of Ni(OH)2 slab on a well converged scf.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I am using QE version 6.6 (also tried 6.5 and 6.4.1). QE is compiled with the mkl-2020.2.254 parallel library.</div><div class="gmail_default" style="font-size:large">I am getting below error:</div><div class="gmail_default" style="font-size:large"><br>     Error in routine diropn (34):<br>     can't open a connected unit<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I have checked the mailing list but it could not help me.</div><div class="gmail_default" style="font-size:large">For the bulk system, it is running well.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Below are my <a href="http://qe.in">qe.in</a> and <a href="http://ph.in">ph.in</a> files:</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">&CONTROL<br>                 calculation = 'scf'<br>                      outdir = './tmp'<br>                  pseudo_dir = './'<br>                      prefix = 'pwscf'<br>                   verbosity = 'default'<br>               etot_conv_thr = 0.00001<br>               forc_conv_thr = 0.0001<br>                       nstep = 400<br>                     tstress = .true.<br>                     tprnfor = .true.<br><br>/<br><br>&SYSTEM<br>                       ibrav = 0<br>                    celldm(1)=42.3160703759d0,<br>                         nat = 15<br>                        ntyp = 3<br>                     ecutwfc = 85<br>                     ecutrho = 680<br>    starting_magnetization(1)= 1,<br>    occupations='smearing', smearing='mv', degauss=0.005,<br>    nspin=2,<br>    lda_plus_u=.true.  Hubbard_U(1)=5.5<br><br> /<br> &ELECTRONS<br>            electron_maxstep = 700<br>                    conv_thr = 1.0D-8<br> /<br>&IONS<br>                ion_dynamics = 'bfgs'<br> /<br>&CELL<br>/<br>ATOMIC_SPECIES<br>Ni     58.6934 ni_pbe_v1.4.uspp.F.UPF<br>H      1.00794 H.pbe-rrkjus_psl.1.0.0.UPF<br>O      15.9994 O.pbe-n-kjpaw_psl.0.1.UPF<br><br>ATOMIC_POSITIONS {crystal}<br>Ni            0.4086271180        0.2500000000        0.0562779067<br>Ni            0.5310297978        0.7500000000        0.1575988843<br>Ni            0.6555917806        0.2500000000        0.2252620504<br>H             0.3556718912        0.7500000000        0.7569475855<br>H             0.4905989850        0.2500000000        0.7519547270<br>H             0.6813126358        0.7500000000        0.8495914755<br>H             0.3051177957        0.2500000000        0.2908234852<br>H             0.4287025160        0.7500000000        0.4856771252<br>H             0.5663785349        0.2500000000        0.5842143961<br>O             0.3991582306        0.7500000000        0.7744084930<br>O             0.5245603948        0.2500000000        0.8820391483<br>O             0.6867859121        0.7500000000        1.0544632655<br>O             0.3217306969        0.2500000000        0.0997462181<br>O             0.4457256438        0.7500000000        0.2821321300<br>O             0.5751880668        0.2500000000        0.3748931091<br><br>CELL_PARAMETERS {alat}<br>  1.000000000000d0  0.000000000000d0  0.000000000000d0<br>  0.000000000000d0  0.142952837309d0  0.000000000000d0<br>  0.000000000000d0  0.000000000000d0  0.209983610730d0<br><br>K_POINTS automatic<br>1 4 4   0 0 0<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><a href="http://ph.in">ph.in</a></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">&inputph<br>recover=.true.,<br>tr2_ph = 1.0d-12<br>prefix ='pwscf'<br>alpha_mix =0.3<br>ldisp = .true.,<br>trans=.true.,<br>fildvscf='dvscf'<br>electron_phonon= " "<br>nq1=1<br>nq2=4<br>nq3=4<br>outdir ='./tmp'<br>fildyn = 'slab.dyn'<br>/<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Any suggestion will be appreciated.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Thank you very much.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">K.C. Bhamu</div><div class="gmail_default" style="font-size:large">Postdoctoral Fellow</div><div class="gmail_default" style="font-size:large">University of Ulsan</div><div class="gmail_default" style="font-size:large">ROK</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"></div></div>