[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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