[QE-users] [External Email] Relax calculations stops after few iterations

[Hari Paudyal]

Hi Poonam,

It looks like your unit cell is very small, so the pressure is (kbar)
P=82027.53 which looks unphysical. I think increasing the unit cell may
help.

Best,
Hari Paudyal
SUNY, Binghamton Universy

On Sat, Jun 6, 2020 at 5:47 AM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> 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.
>
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