<div dir="auto">This is never going to converge, it is diverging and quite fast actually. Check your system geometry and electronic properties (band structure, gap)<div dir="auto"><br></div><div dir="auto">Regards<br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 5 Dec 2020, 17:50 Dr. K. C. Bhamu, <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-size:large">Dear Dr. Lurii</div><div class="gmail_default" style="font-size:large">My phonon band structure was not converged in 100 cycles.</div><div class="gmail_default" style="font-size:large">I am getting below message in last few iterations:</div><div class="gmail_default" style="font-size:large"> Pert. # 1: Fermi energy shift (Ry) = -3.1160E+75 -9.3536E+49<br><br> iter # 96 total cpu time : 40259.0 secs <a href="http://av.it" target="_blank" rel="noreferrer">av.it</a>.: 280.8<br> thresh= 1.000E-02 alpha_mix = 0.300 |ddv_scf|^2 = 2.136+147<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">What could be the possible issue? </div><div class="gmail_default" style="font-size:large">Below are my <a href="http://ph.in" target="_blank" rel="noreferrer">ph.in</a> and <a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a> files:</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">&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>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"><a href="http://scf.in" target="_blank" rel="noreferrer">scf.in</a></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">Thank you very much.</div><div class="gmail_default" style="font-size:large"><br></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 7:15 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank" rel="noreferrer">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="m_5914846789299071557gmail-m_2670519876814976074divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Bhamu,</p>
<p><br>
</p>
<p>Actually it is not a warning, it just tells you which Hubbard manifold in DFT+U is used (you can have 'atomic' and 'ortho-atomic' orbitals for the Hubbard manifold, and the Phonon+U code supports only 'atomic'). So yes you can continue the calculation, and
in the publication you should specify that the atomic orbitals were used (without the Lowdin orthogonalization). You can have a look at this paper for more details:</p>
<p><a href="https://arxiv.org/abs/2010.13485" id="m_5914846789299071557gmail-m_2670519876814976074LPlnk900573" target="_blank" rel="noreferrer">https://arxiv.org/abs/2010.13485</a></p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="m_5914846789299071557gmail-m_2670519876814976074Signature">
<div id="m_5914846789299071557gmail-m_2670519876814976074divtagdefaultwrapper" 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="m_5914846789299071557gmail-m_2670519876814976074LPNoLP" target="_blank" rel="noreferrer">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_5914846789299071557gmail-m_2670519876814976074divRplyFwdMsg" 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" rel="noreferrer">users-bounces@lists.quantum-espresso.org</a>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a>><br>
<b>Sent:</b> Tuesday, December 1, 2020 2:37:16 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 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" target="_blank" rel="noreferrer">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="m_5914846789299071557gmail-m_2670519876814976074gmail-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="m_5914846789299071557gmail-m_2670519876814976074gmail-m_7457253581154606651Signature">
<div id="m_5914846789299071557gmail-m_2670519876814976074gmail-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="m_5914846789299071557gmail-m_2670519876814976074gmail-m_7457253581154606651LPNoLP" target="_blank" rel="noreferrer">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_5914846789299071557gmail-m_2670519876814976074gmail-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" rel="noreferrer">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank" rel="noreferrer">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="m_5914846789299071557gmail-m_2670519876814976074gmail-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="m_5914846789299071557gmail-m_2670519876814976074gmail-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" rel="noreferrer">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">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" rel="noreferrer">
qe.in</a> and <a href="http://ph.in" target="_blank" rel="noreferrer">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" rel="noreferrer">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>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
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