[QE-users] Forces are oscillating for P

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Tue Aug 3 13:12:52 CEST 2021


Dear QE Users,
I am trying to run phosphorus  with QE_6.4 but the forces are
oscillating between two values as shown below:
scf.in.out:     Total force =     0.008737     Total SCF correction =
0.000002
scf.in.out:     Total force =     0.014135     Total SCF correction =
0.000002
scf.in.out:     Total force =     0.008737     Total SCF correction =
0.000002
scf.in.out:     Total force =     0.014135     Total SCF correction =
0.000002

Could you please advise me on how can I handle this?
Below is my input file.

&CONTROL
  calculation = 'vc-relax'
               etot_conv_thr = 0.0001
               forc_conv_thr = 0.001
  outdir = './tmp'
  prefix = 'pwscf'
  pseudo_dir = './PPs'
  tprnfor = .true.
  tstress = .true.
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   4.5000000000d+02
  ecutwfc =   4.5000000000d+01
  ibrav = 0
  nat = 24
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'

/
&ELECTRONS
  conv_thr =   1.0000000000d-010
  electron_maxstep = 100
  mixing_beta =   3.0000000000d-01
/
&IONS
                ion_dynamics = 'bfgs'
 /
&CELL
/
ATOMIC_SPECIES
  P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
P            0.0720580000       0.0022250000       0.1868190000
P            0.9279420000       0.9977750000       0.8131810000
P            0.8504670000       0.9529930000       0.3120770000
P            0.1495330000       0.0470070000       0.6879230000
P            0.0068430000       0.1349530000       0.3091570000
P            0.9931570000       0.8650470000       0.6908430000
P            0.2219280000       0.0115050000       0.3669270000
P            0.7780720000       0.9884950000       0.6330730000
P            0.7635850000       0.3682920000       0.0575230000
P            0.2364150000       0.6317080000       0.9424770000
P            0.5925840000       0.1861370000       0.0348950000
P            0.4074160000       0.8138630000       0.9651050000
P            0.5138310000       0.3055910000       0.1659300000
P            0.4861690000       0.6944090000       0.8340700000
P            0.3968840000       0.3201140000       0.9858140000
P            0.6031160000       0.6798860000       0.0141860000
P            0.2968830000       0.6828830000       0.4634480000
P            0.7031170000       0.3171170000       0.5365520000
P            0.9475880000       0.6271520000       0.3678240000
P            0.0524120000       0.3728480000       0.6321760000
P            0.2012840000       0.5152940000       0.3599540000
P            0.7987160000       0.4847060000       0.6400460000
P            0.2365190000       0.6760260000       0.2774930000
P            0.7634810000       0.3239740000       0.7225070000
K_POINTS automatic
6 3 3 0 0 0
CELL_PARAMETERS angstrom
      6.0247890000       0.0000000000       0.0000000000
     -2.0978219998      11.6760139950       0.0000000000
     -1.8239009989      -1.2036659990      11.8186999976


Regards
Bhamu
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