[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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