[Pw_forum] not converge after 100 itration

ehsan targholi targholi at gmail.com
Sun Nov 24 20:03:19 CET 2013


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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