[Pw_forum] not converge after 100 itration

[xirainbow]

Dear:
       Suggestions:
       0. see your structure in Xcrysden.
       1. increase ecutwfc  to 50.
       2. set "K_POINTS " as "1 1 1 0 0 0".

      BTW: you system contains 32 atoms. It may be normal to stop
after 150 or 200 iterations.

On Mon, Nov 25, 2013 at 3:03 AM, ehsan targholi <targholi at gmail.com> wrote:
> dear all pw users,
> my relax calculation is not converge after 100 iteration . please help me to
> find problem in input.
> my input is :
>
>
> &CONTROL
>   calculation = "relax",
>   prefix       = "test",
>   pseudo_dir  = "/home/ehsan/espresso-5.0/upf_files/",
>   outdir      = "/home/ehsan/espresso-5.0/tmp/",
> /
> &SYSTEM
>   ibrav     = 0,
>   nat       = 32,
>   ntyp      = 1,
>   ecutwfc   = 22.D0,
>   ecutrho   = 240.D0,
> /
> &ELECTRONS
>   conv_thr    = 1.D-6,
>   mixing_beta = 0.7D0,
> /
> &IONS
> /
> CELL_PARAMETERS {angstrom}
>  9.83804859    0.00000000    0.00000000
>  4.91902429    8.52000000    0.00000000
>  0.00000000    0.00000000    10.0000000
> ATOMIC_SPECIES
> C  12.0  C.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
>  C    3.07439018    1.77500000   -0.00000000
>  C    0.61487804    0.35500000   -0.00000000
>  C    5.53390233    1.77500000   -0.00000000
>  C    7.99341448    1.77500000   -0.00000000
>  C    10.45292662   1.77500000   -0.00000000
>  C    3.07439018    0.35500000   -0.00000000
>  C    5.53390233    0.35500000   -0.00000000
>  C    7.99341448    0.35500000   -0.00000000
>  C    4.30414626    3.90500000   -0.00000000
>  C    5.53390233    6.03500000   -0.00000000
>  C    6.76365840    8.16500000   -0.00000000
>  C    1.84463411    2.48500000   -0.00000000
>  C    3.07439018    4.61500000   -0.00000000
>  C    4.30414626    6.74500000   -0.00000000
>  C    6.76365840    3.90500000   -0.00000000
>  C    7.99341448    6.03500000   -0.00000000
>  C    9.22317055    8.16500000   -0.00000000
>  C    9.22317055    3.90500000   -0.00000000
>  C    10.45292662   6.03500000   -0.00000000
>  C    11.68268270   8.16500000   -0.00000000
>  C    11.68268270   3.90500000   -0.00000000
>  C    12.91243877   6.03500000   -0.00000000
>  C    14.14219484   8.16500000   -0.00000000
>  C    4.30414626    2.48500000   -0.00000000
>  C    5.53390233    4.61500000   -0.00000000
>  C    6.76365840    6.74500000   -0.00000000
>  C    6.76365840    2.48500000   -0.00000000
>  C    7.99341448    4.61500000   -0.00000000
>  C    9.22317055    6.74500000   -0.00000000
>  C    9.22317055    2.48500000   -0.00000000
>  C    10.45292662   4.61500000   -0.00000000
>  C    11.68268270   6.74500000   -0.00000000
> K_POINTS {automatic}
> 12 12 1 0 0 0
>
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-- 
____________________________________
Hui Wang
School of physics, Henan University of Science and Technology, Henan, China