<div dir="ltr"><div class="gmail_default" style="font-size:large">Dear QE Users,</div><div class="gmail_default" 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 class="gmail_default" style="font-size:large">scf.in.out:     Total force =     0.008737     Total SCF correction =     0.000002<br></div><div class="gmail_default" 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 class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Could you please advise me on how can I handle this?</div><div class="gmail_default" style="font-size:large">Below is my input file.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" 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 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">Regards</div><div class="gmail_default" style="font-size:large">Bhamu</div></div>