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Dear All,</div>
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<br>
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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">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>
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<a target="_blank" id="LPUrlAnchor394281" href="https://www.quantum-espresso.org/Doc/cp_user_guide/" style="text-decoration: none; color:var(--themePrimary);">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>
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www.quantum-espresso.org</div>
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<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>
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<br>
<span></span></div>
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I've noticed a few things. <br>
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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>
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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>
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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>
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.</div>
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.</div>
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.</div>
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<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>
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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>
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Thanks in advance,</div>
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<br>
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Best regards,</div>
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<br>
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Oier.<br>
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