<div dir="ltr"><div>Bhamu, <br></div><div>Set the input parameters trust_radius_min and trust_radius_ini to values smaller than default. <br></div><div>If this does not solve the problem, increase ecutrho. <br></div><div><br></div><div dir="ltr"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">
<div>Eduardo Menendez Proupin</div><div>--------------------------------------<br></div><span style="color:rgb(106,168,79)"><font size="1">I assume that you know enough never to evaluate a polynomial this way:<br>p=c(0)+c(1)*x+c(2)*x**2+c(3)*x**3+c(4)*x**4<br>NR, Sect. 5.3 Polynomials and Rational Functions</font></span></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mié, 4 ago 2021 a las 6:01, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">S<br>---------- Forwarded message ----------<br>From: "Dr. K. C. Bhamu" <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>Cc: <br>Bcc: <br>Date: Tue, 3 Aug 2021 16:42:52 +0530<br>Subject: [QE-users] Forces are oscillating for P<br><div dir="ltr"><div style="font-size:large">Dear QE Users,</div><div style="font-size:large">I am trying to run phosphorus with QE_6.4 but the forces are oscillating between two values as shown below: </div><div style="font-size:large">scf.in.out: Total force = 0.008737 Total SCF correction = 0.000002<br></div><div style="font-size:large">scf.in.out: Total force = 0.014135 Total SCF correction = 0.000002<br>scf.in.out: Total force = 0.008737 Total SCF correction = 0.000002<br>scf.in.out: Total force = 0.014135 Total SCF correction = 0.000002<br></div><div style="font-size:large"><br></div><div style="font-size:large">Could you please advise me on how can I handle this?</div><div style="font-size:large">Below is my input file.</div><div style="font-size:large"><br></div><div style="font-size:large">&CONTROL<br> calculation = 'vc-relax'<br> etot_conv_thr = 0.0001<br> forc_conv_thr = 0.001<br> outdir = './tmp'<br> prefix = 'pwscf'<br> pseudo_dir = './PPs'<br> tprnfor = .true.<br> tstress = .true.<br>/<br>&SYSTEM<br> degauss = 1.4699723600d-02<br> ecutrho = 4.5000000000d+02<br> ecutwfc = 4.5000000000d+01<br> ibrav = 0<br> nat = 24<br> nosym = .false.<br> ntyp = 1<br> occupations = 'smearing'<br> smearing = 'cold'<br><br>/<br>&ELECTRONS<br> conv_thr = 1.0000000000d-010<br> electron_maxstep = 100<br> mixing_beta = 3.0000000000d-01<br>/<br>&IONS<br> ion_dynamics = 'bfgs'<br> /<br>&CELL<br>/<br>ATOMIC_SPECIES<br> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS crystal<br>P 0.0720580000 0.0022250000 0.1868190000 <br>P 0.9279420000 0.9977750000 0.8131810000 <br>P 0.8504670000 0.9529930000 0.3120770000 <br>P 0.1495330000 0.0470070000 0.6879230000 <br>P 0.0068430000 0.1349530000 0.3091570000 <br>P 0.9931570000 0.8650470000 0.6908430000 <br>P 0.2219280000 0.0115050000 0.3669270000 <br>P 0.7780720000 0.9884950000 0.6330730000 <br>P 0.7635850000 0.3682920000 0.0575230000 <br>P 0.2364150000 0.6317080000 0.9424770000 <br>P 0.5925840000 0.1861370000 0.0348950000 <br>P 0.4074160000 0.8138630000 0.9651050000 <br>P 0.5138310000 0.3055910000 0.1659300000 <br>P 0.4861690000 0.6944090000 0.8340700000 <br>P 0.3968840000 0.3201140000 0.9858140000 <br>P 0.6031160000 0.6798860000 0.0141860000 <br>P 0.2968830000 0.6828830000 0.4634480000 <br>P 0.7031170000 0.3171170000 0.5365520000 <br>P 0.9475880000 0.6271520000 0.3678240000 <br>P 0.0524120000 0.3728480000 0.6321760000 <br>P 0.2012840000 0.5152940000 0.3599540000 <br>P 0.7987160000 0.4847060000 0.6400460000 <br>P 0.2365190000 0.6760260000 0.2774930000 <br>P 0.7634810000 0.3239740000 0.7225070000 <br>K_POINTS automatic<br>6 3 3 0 0 0<br>CELL_PARAMETERS angstrom<br> 6.0247890000 0.0000000000 0.0000000000<br> -2.0978219998 11.6760139950 0.0000000000<br> -1.8239009989 -1.2036659990 11.8186999976<br></div><div style="font-size:large"><br></div><div style="font-size:large"><br></div><div style="font-size:large">Regards</div><div style="font-size:large">Bhamu</div></div>
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