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

[Axel Kohlmeyer]

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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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.