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<p><span style="font-family: Calibri, Helvetica, sans-serif;"></span>Dear QE users</p>
<p><br>
</p>
<p>My name is Dario and I write to ask regarding an issue I am facing in these days, and for which I did not find an explicit solution yet searching around.
<br>
</p>
<p>I saw that a similar issue was posted long time ago <a href="https://lists.quantum-espresso.org/pipermail/users/2014-August/030302.html" class="OWAAutoLink" id="LPlnk529579">
https://lists.quantum-espresso.org/pipermail/users/2014-August/030302.html</a> but received no answer. </p>
<p><br>
</p>
<p><span style="font-size: 12pt;">Down in this message is my cp.x input file with which I am</span><span style="font-size: 12pt;"> trying to perform BOMD (starting with this electronic relaxation) on a simple Mo supercell with one hydrogen atom, and the error
message I get is </span><span style="font-size: 12pt;"></span></p>
<pre><span style="font-size: 12pt;">Error in routine tqli (200): too many iterations</span><br><br><span style="font-family: Arial, Helvetica, sans-serif;">However, the number of iterations is the default one, 100, and I don't think the problem might be simply that</span>. </pre>
<p></p>
<p>Thank you in advance for your help <br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>------ INPUT FILE ------</p>
<p><br>
</p>
<p></p>
<div>&CONTROL<br>
calculation = 'cp'<br>
restart_mode='from_scratch',<br>
outdir = './tmp1'<br>
prefix='Mo_2x2x2_OI' <br>
pseudo_dir = '/mnt/home/dmassa/pseudo/'<br>
tprnfor = .true.<br>
tstress = .true.<br>
forc_conv_thr= 1.0d-5,<br>
etot_conv_thr= 1.d-6<br>
ekin_conv_thr= 1.d-6<br>
nstep=100,<br>
ndr=50, ndw=50, ! folder for reading and writing<br>
/<br>
&SYSTEM<br>
occupations='ensemble'<br>
smearing='fd'<br>
degauss=0.001<br>
ecutwfc = 60, <br>
ecutrho = 240, <br>
ibrav = 0<br>
nat = 17<br>
nspin = 2<br>
ntyp = 2<br>
starting_magnetization(1) = 3.5714285714d-01<br>
input_dft='rvv10',<br>
nr1b=24, nr2b=24, nr3b=24, <br>
/<br>
&ELECTRONS<br>
tcg=.TRUE.,<br>
diagonalization='david'<br>
conv_thr = 1.0e-8<br>
mixing_beta = 0.4<br>
electron_dynamics='cg',<br>
orthogonalization='Gram-Schmidt', <br>
/<br>
&IONS<br>
ion_dynamics='none'<br>
/<br>
&CELL<br>
/<br>
ATOMIC_SPECIES<br>
Mo 95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf<br>
H 1.00797 H_USPP.UPF<br>
ATOMIC_POSITIONS angstrom<br>
Mo 0.0098276507 0.0000000000 0.0098276507<br>
Mo 1.7630367935 1.5244359197 1.7630367935<br>
Mo -0.0336847009 -0.0000000000 3.0900780918<br>
Mo 1.5554267189 1.4929043827 4.6936504317<br>
Mo 0.2649018993 3.1473795337 0.2649018993<br>
Mo 1.7630367935 4.7703231486 1.7630367935<br>
Mo -0.1185726339 3.1473795337 3.0206011061<br>
Mo 1.5554267189 4.8018546856 4.6936504317<br>
Mo 3.0900780918 0.0000000000 -0.0336847009<br>
Mo 4.6936504317 1.4929043827 1.5554267189<br>
Mo 3.2184571601 0.0000000000 3.2184571601<br>
Mo 4.8311800920 1.5071252221 4.8311800920<br>
Mo 3.0206011061 3.1473795337 -0.1185726339<br>
Mo 4.6936504317 4.8018546856 1.5554267189<br>
Mo 3.3046446958 3.1473795337 3.3046446958<br>
Mo 4.8311800920 4.7876338462 4.8311800920<br>
H 5.5274182881 3.1473795337 5.5274182881<br>
CELL_PARAMETERS {angstrom}<br>
6.426702299 0.000000000 0.087420890<br>
-0.000000000 6.294759068 0.000000000<br>
0.087420890 -0.000000000 6.426702299<br>
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<div id="Signature">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div>Sincerely, <br>
</div>
<div><br>
</div>
<div>Dario Massa</div>
<div><font size="3"><br>
</font></div>
<div><font size="3">----------------------------</font></div>
<div><font size="2">Ph.D. specialist at NOMATEN, <br>
</font></div>
<div><font size="2">Center of Excellence in Multifunctional Materials<br>
</font></div>
<div><font size="2">Address: <span style="background-color:rgb(255,255,255); font-size:14px; color:rgb(32,33,36)">
Andrzeja Sołtana 7, 05-400, </span><span style="background-color:rgb(255,255,255)">Otwock, Poland</span></font></div>
<div><font size="2">Cellphone: +48 695 785 698</font></div>
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