<div dir="ltr"><div class="gmail_default" style="font-size:large">Dear Dr. Lurii,</div><div class="gmail_default" style="font-size:large">Thank you for the suggestion.</div><div class="gmail_default" style="font-size:large">Now the phonon calculation has started.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I am getting a new warning now:</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Atomic wfc used for the projector on the Hubbard manifold are NOT orthogonalized<br><br>     Calculating the dnsbare matrix...<br><br>     Calculating the dnsorth_cart matrix...<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Can I ignore this warning?</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">Bhamu</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 1, 2020 at 6:09 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">



<div>

<div id="gmail-m_7457253581154606651divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Actually you need to remove this: <span>fildvscf='dvscf'</span></p>
<p>Also I would remove this: <span>electron_phonon= " "</span></p>
<p><span><br>
</span></p>
<p><span>Iurii<br>
<span></span></span></p>
<p><br>
</p>
<div id="gmail-m_7457253581154606651Signature">
<div id="gmail-m_7457253581154606651divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper">
<a href="http://people.epfl.ch/265334" id="gmail-m_7457253581154606651LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_7457253581154606651divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>><br>
<b>Sent:</b> Tuesday, December 1, 2020 1:27:51 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] Error in routine diropn (34): can't open a connected unit</font>
<div> </div>
</div>
<div>
<div id="gmail-m_7457253581154606651divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Can you share your PW and PH input and output files using Google Drive? Did you check whether the PW calculation finished successfully?</p>
<p><br>
</p>
<p>If the PW calculation finished successfully, then you can try to remove <span>
recover=.true.</span> in the PH input and try again.<br>
</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_7457253581154606651divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
<b>Sent:</b> Tuesday, December 1, 2020 12:04:50 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Error in routine diropn (34): can't open a connected unit</font>
<div> </div>
</div>
<div>
<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" target="_blank">
qe.in</a> and <a href="http://ph.in" target="_blank">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" target="_blank">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>
</div>
</div>
</div>

_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>