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
