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<p>Dear Oier,</p>
<p><br>
</p>
<p>here are my comments/advices:<br>
</p>
<p><br>
</p>
<p>(*) I would recommend stricter convergence criteria:
ekin_conv_thr = 1.0d-11 (or 1.0d-9 at least), etot_conv_thr =
1.0d-6.</p>
<p><br>
</p>
<p>(**) dt is not the only parameter to set in CP: you should tune
emass and emass_cutoff, for which you are now using the default
values. Beside choosing a lower value of dt, also choosing a lower
value of emass_cutoff should help you to avoid that "ortho goes
bananas". In any case, you solved this. But remember that tuning
these three parameters, emass, emass_cutoff and dt, will be
crucial for your MD simulation (you should tune them in such a way
that ekin_electrons is much lower than ekin_ions and that econt is
conserved - see file .evp for these quantities).</p>
<p><br>
</p>
<p>(***) for electron_dynamics, why don't you use damped dynamics?
Put electron_dynamics='damp', electron_damping=0.2, and if needed
tune electron_damping (see the user's guide). In my experience
damped dynamics is faster than sd, and this could be the reason
why you are stuck.<br>
</p>
<p><br>
</p>
<p>(****) Just to clarify: step 1) is reaching the GS, that means
relaxing the electrons; step 2) is relaxing the system, i.e.
relaxing the ions.</p>
<p><br>
</p>
<p><br>
</p>
<p>Hope this helps!</p>
<p><br>
</p>
<p>Best regards,</p>
<p> Giuliana</p>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
****************************************************
Giuliana Materzanini
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne
****************************************************
</pre>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 10/01/19 17:29, Oier Arcelus wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AM5PR0102MB27234FEFF3D0A37A7980E752DF840@AM5PR0102MB2723.eurprd01.prod.exchangelabs.com">
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Dear All,</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
I am trying to run the cp.x to analyze Na ion dynamics into a
rigid layered host structure. The first test is to try to run
the simulation on a small unit cell of layered NaFeO2. As I read
in the user guide
<a href="https://www.quantum-espresso.org/Doc/cp_user_guide/"
id="LPlnk695548" moz-do-not-send="true">https://www.quantum-espresso.org/Doc/cp_user_guide/</a>
there are few steps. 1) Reach the GS 2) Relax the electrons 3)
Run the dynamics. For the first step I am using the following
input file:<br>
</div>
<div
id="LPBorder_GTaHR0cHM6Ly93d3cucXVhbnR1bS1lc3ByZXNzby5vcmcvRG9jL2NwX3VzZXJfZ3VpZGUv"
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margin-bottom: 16px; position: relative; max-width: 800px;
min-width: 424px;" contenteditable="false">
<table id="LPContainer394281" role="presentation"
style="padding: 12px 36px 12px 12px; width: 100%;
border-width: 1px; border-style: solid; border-color: rgb(200,
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<div id="LPTitle394281" style="font-size: 21px;
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sans-serif; margin-bottom: 12px;">
<a target="_blank" id="LPUrlAnchor394281"
href="https://www.quantum-espresso.org/Doc/cp_user_guide/"
style="text-decoration: none;
color:var(--themePrimary);" moz-do-not-send="true">User's
Guide for The Quantum ESPRESSO Car-Parrinello
Molecular Dynamics</a></div>
<div id="LPDescription394281" style="font-size: 14px;
max-height: 100px; color: rgb(102, 102, 102);
font-family: "wf_segoe-ui_normal",
"Segoe UI", "Segoe WP", Tahoma,
Arial, sans-serif; margin-bottom: 12px; margin-right:
8px; overflow: hidden;">
Pietro Delugas 2018-03-16</div>
<div id="LPMetadata394281" style="font-size: 14px;
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<a class="moz-txt-link-abbreviated" href="http://www.quantum-espresso.org">www.quantum-espresso.org</a></div>
</td>
</tr>
</tbody>
</table>
</div>
<span> &control<br>
</span>
<div> calculation='cp'<br>
</div>
<div> restart_mode='from_scratch',<br>
</div>
<div> iprint = 10<br>
</div>
<div> isave = 100<br>
</div>
<div> ndr = 51<br>
</div>
<div> ndw = 51<br>
</div>
<div> nstep = 100<br>
</div>
<div> tstress = .TRUE.<br>
</div>
<div> tprnfor = .TRUE.<br>
</div>
<div> dt = 2.5d0<br>
</div>
<div> etot_conv_thr = 1.0d-5<br>
</div>
<div> ekin_conv_thr = 1.0d-4<br>
</div>
<div> pseudo_dir='/home/enxararo/NaFeO2/pseudos/',<br>
</div>
<div> outdir='./'<br>
</div>
<div> prefix='nafeo'<br>
</div>
<div> /<br>
</div>
<div> &system<br>
</div>
<div> ibrav = 0<br>
</div>
<div> nat= 12<br>
</div>
<div> ntyp= 3<br>
</div>
<div> ecutwfc = 90<br>
</div>
<div> ecutrho = 900<br>
</div>
<div> nr1b = 20, nr2b = 20, nr3b = 65<br>
</div>
<div> nspin = 2<br>
</div>
<div> tot_magnetization = 5.0<br>
</div>
<div> lda_plus_u = .TRUE.<br>
</div>
<div> Hubbard_U(2) = 3.9<br>
</div>
<div> vdw_corr = TS<br>
</div>
<div> /<br>
</div>
<div> &electrons<br>
</div>
<div> electron_dynamics = 'sd'<br>
</div>
<div> /<br>
</div>
<div> &ions<br>
</div>
<div> ion_dynamics = 'none'<br>
</div>
<div> /<br>
</div>
<div> &cell<br>
</div>
<div> cell_dynamics = 'none'<br>
</div>
<div> press = 0.0d0<br>
</div>
<div> /<br>
</div>
<div> ATOMIC_SPECIES<br>
</div>
<div> Na 51 Na.pbe-spnl-rrkjus_psl.1.0.0.UPF<br>
</div>
<div> Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF<br>
</div>
<div> O 16.0 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>
</div>
<div> ATOMIC_POSITIONS (crystal)<br>
</div>
<div> Na 0.333332980 0.666666973 0.166666995<br>
</div>
<div> Na 0.000000000 0.000000000 0.500000000<br>
</div>
<div> Na 0.666666991 0.333332969 0.833333020<br>
</div>
<div> Fe 0.000000000 0.000000000 0.000000000<br>
</div>
<div> Fe 0.666666991 0.333332969 0.333332991<br>
</div>
<div> Fe 0.333332980 0.666666973 0.666666980<br>
</div>
<div> O 0.666666991 0.333332969 0.067304000<br>
</div>
<div> O 0.000000000 0.000000000 0.266029012<br>
</div>
<div> O 0.333332980 0.666666973 0.400636998<br>
</div>
<div> O 0.666666991 0.333332969 0.599363031<br>
</div>
<div> O 0.000000000 0.000000000 0.733970988<br>
</div>
<div> O 0.333332980 0.666666973 0.932695992<br>
</div>
<div> CELL_PARAMETERS {angstrom}<br>
</div>
<div> 3.0578720570 0.0000000000
0.0000000000<br>
</div>
<div> -1.5289360285 2.6481948829
0.0000000000<br>
</div>
<div> 0.0000000000 0.0000000000
16.2363090515<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
<span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
I've noticed a few things. <br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
1) Trying to use the estimation of nr1b, nr2b, and nr3b that
appears in the user guide point 4.4.4 resulted in a
SIGSEV:segmentation fault. Reducing it to the values of the
input I attached solved the problem.</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
2) Using a value of dt = 5.0 resulted in an error from routine
'ortho: orthogonalization went bananas' or something like that.
Setting it to dt = 2.5 gets rid of this problem.</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
3) Last, and most importantly, I've been running this 12 atom
system for about 6 hours now and it is stuck on the following:</div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
.</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
.</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
.</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span> Wave Initialization: random initial wave-functions<br>
</span>
<div> Occupation number from init<br>
</div>
<div> spin = 1 nbnd = 46<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> spin = 2 nbnd = 41<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>
</div>
<div> 1.00<br>
</div>
<div><br>
</div>
<div> formf: eself= 519.42285<br>
</div>
<div> formf: vps(g=0)= -0.0016489 rhops(g=0)=
-0.0091918<br>
</div>
<div> formf: sum_g vps(g)= -0.7698402 sum_g rhops(g)=
-6.4702082<br>
</div>
<div> formf: vps(g=0)= 0.0136252 rhops(g=0)=
-0.0081705<br>
</div>
<div> formf: sum_g vps(g)= 4.1620329 sum_g rhops(g)=
-5.7512961<br>
</div>
<div> formf: vps(g=0)= -0.0001694 rhops(g=0)=
-0.0061279<br>
</div>
<div> formf: sum_g vps(g)= 0.3628532 sum_g rhops(g)=
-4.3134721<br>
</div>
<div> Delta V(G=0): 0.077012Ry, 2.095591eV<br>
</div>
<div><br>
</div>
<div> from rhoofr: total integrated electronic density<br>
</div>
<div> spin up<br>
</div>
<div> in g-space = 46.000000 in r-space = 46.000000<br>
</div>
<div> spin down<br>
</div>
<div> in g-space = 41.000000 in r-space = 41.000000<br>
</div>
<div><br>
</div>
<div> TS-vdW Pressure (GPa) 2.30153 0<br>
</div>
<div> Total Electronic Pressure (GPa) 7162.86920 0<br>
</div>
<span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Is this normal? The scf calculations with pw.x does not take
more than a minute to solve this system. Any help is very much
appreciated!</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Thanks in advance,</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Best regards,</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Oier.<br>
</div>
<br>
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