[QE-users] Relax calculations stops after few iterations

[Poonam Kaushik]

Hello All,
I want to do a relax calculation for FeS. The forces  that I calculated is
Total force =    11.363189     Total SCF correction =     0.000116
 entering subroutine stress ...
    total   stress  (Ry/bohr**3)                   (kbar)     P=82027.53
   0.53727930   0.00000000   0.00000000      79036.50      0.00      0.00
   0.00000000   0.53727930   0.00000000          0.00  79036.50      0.00
   0.00000000   0.00000000   0.59827705          0.00      0.00  88009.58

When I am performing the relax calculations, it stops after few iterations
and not proceeding further. Here is my input file relax.in
&control
calculation  = "relax",
restart_mode = "from_scratch",
wf_collect   = .true.
tstress      = .true.
tprnfor      = .true.
pseudo_dir = '/home/poonam/fes3/pseudo',
outdir='ami'
/
&system
ibrav = 0,
nat= 24, ntyp= 3,
ecutwfc = 55.0,
occupations='smearing', degauss=0.01
nspin = 2,
starting_magnetization(1)= 0.5
starting_magnetization(2)=-0.5,
lda_plus_u = .true.,
!U_projection_type = 'ortho-atomic'
Hubbard_U(1) = 7.1,
Hubbard_U(2) = 7.1
/
&electrons
  conv_thr =   4.8000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
&ions
/
&cell
/
CELL_PARAMETERS angstrom
 5.9487492159093023   -0.0000000000000000   -0.0000000000000000
-2.9743746079546511    5.1517679417117126    0.0000000000000000
-0.0000000000000000    0.0000000000000000   11.7211034581915818
ATOMIC_SPECIES
 Fe1 55.847 Fe.pz-nd-rrkjus.UPF
 Fe2 55.847 Fe.pz-nd-rrkjus.UPF
 S   32.066 S.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Fe1  0.3954866316692124  0.0721204949184797  0.1217724210678790
Fe1  0.9278795160815250  0.3233661487507409  0.1217724210678790
Fe1  0.6766338512492591  0.6045133683307876  0.1217724210678790
Fe2  0.3954866316692124  0.0721204949184797  0.3782275859321179
Fe2  0.9278795160815250  0.3233661487507409  0.3782275859321179
Fe2  0.6766338512492591  0.6045133683307876  0.3782275859321179
Fe1  0.0721204949184797  0.3954866316692124  0.6217724140678820
Fe1  0.3233661487507409  0.9278795160815250  0.6217724140678820
Fe1  0.6045133683307876  0.6766338512492591  0.6217724140678820
Fe2  0.0721204949184797  0.3954866316692124  0.8782275859321180
Fe2  0.3233661487507409  0.9278795160815250  0.8782275859321180
Fe2  0.6045133683307876  0.6766338512492591  0.8782275859321180
S   -0.0000000000000000 -0.0000000000000000  0.0000000000000000
S   -0.0000000000000000 -0.0000000000000000  0.5000000000000000
S    0.3333333429999996  0.6666666870000029  0.0251416953082458
S    0.3333333429999996  0.6666666870000029  0.4748582936917498
S    0.6666666870000029  0.3333333429999996  0.9748582936917498
S    0.6666666870000029  0.3333333429999996  0.5251417063082502
S    0.6643064194527374  0.9999477489745914  0.2500000000000000
S    0.0000522750254107  0.6643586704781460  0.2500000000000000
S    0.3356412995218515  0.3356935805472627  0.2500000000000000
S    0.9999477489745914  0.6643064194527374  0.7500000000000000
S    0.6643586704781460  0.0000522750254107  0.7500000000000000
K_POINTS (automatic)
4 4 4 0 0 0
I am not able to understand, after a few iterations, why it is not
proceeding further. I tried with a different ecut, K points, and changing
the diagonalization, but nothing is working.
 Please have a look, any suggestions would be greatly appreciable.

warm regards,
Poonam Sharma






-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200606/09ccd8a0/attachment.html>