[Pw_forum] convergence is not achieved, please help!!!

[Vikan Manmathan]

Dear Ganjar Kurniawan,
Read the input structure first.
http://www.quantum-espresso.org/wp
-content/uploads/Doc/INPUT_PW.html#id3119661
Try to visualize the structure before running the calculations, using some
graphical software like Xcrysden.


On Fri, Nov 29, 2013 at 1:37 PM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:

> On Fri, Nov 29, 2013 at 8:20 AM, Ganjar Kurniawan <zargan88 at yahoo.com>
> wrote:
> > Dear QE user...
> > I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but
> > the result said that the " convergence NOT achieved after 100 iterations:
> > stopping ". I have used the atomic position from the literature.
> > here it is the input that i use
>
> hmm... you seem to be using norm-conserving pseudopotentials, but use
> wavefunction/density cutoff values that are commonly used for
> ultra-soft pseudo-potentials. is there are specific reason for this?
>
> axel.
>
>
> > &CONTROL
> >  calculation = 'relax',
> >  restart_mode = 'from_scratch',
> >  nstep = 50
> >  outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax'
> >  pseudo_dir = '/share/apps/espresso-5.0.2/pseudo',
> >  prefix='files_lar'
> >  tprnfor = .true.
> >  tstress = .true.
> >  etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2
> > /
> > &SYSTEM
> > ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC
> =
> > 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240,
> >  occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015,
> > nspin=1
> > /
> > &ELECTRONS
> >
> >  conv_thr = 1.0D-8
> >  diagonalization = 'david',  mixing_beta = 0.7, startingpot = 'atomic',
> > startingwfc = 'random', tqr = .true.
> > /
> > &IONS
> >  ion_dynamics = 'bfgs'
> > /
> > ATOMIC_SPECIES
> >  Li  6.9410  Li.pbe-mt_fhi.UPF
> >  Fe  55.847  Fe.pbe-mt_fhi.UPF
> >  Si  28.085  Si.pbe-mt_fhi.UPF
> >  O   15.999  O.pbe-mt_fhi.UPF
> > CELL_PARAMETERS alat
> >
> >  1.000   0.000   0.000
> >  0.000   1.000   0.000
> >  0.000   0.000   1.000
> >
> > ATOMIC_POSITIONS alat
> >
> > Li  0.2498  0.3307  0.8023
> > Li  0.2501  0.6693  0.3023
> > Li  0.7498  0.6693  0.3023
> > Li  0.7501  0.3307  0.8023
> > Fe  0.5000  0.8261  0.7960
> > Fe  0.0000  0.1738  0.2960
> > Si  0.0000  0.8297  0.8112
> > Si  0.5000  0.1702  0.3112
> > O   0.2145  0.6849  0.7013
> > O   0.2854  0.3150  0.2013
> > O   0.7145  0.3150  0.2013
> > O   0.7854  0.6849  0.7013
> > O   0.0000  0.1231  0.7118
> > O   0.5000  0.8768  0.2118
> > O   0.5000  0.1794  0.6417
> > O   0.0000  0.8205  0.1417
> >
> > K_POINTS automatic
> > 2 4 4 0 0 0
> >
> > what wrong with my input???
> > anybody can correct it??
> >
> > Best regard
> > Ganjar Kurniawan
> > Bandung Institute of Technology, Indonesia
> >
> >
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
> _______________________________________________
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>



-- 
*NANDHA KUMAR V.*
Research scholar,
IISER, PUNE.
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