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WARNING: integrated charge= 1826.40000000, expected= 1827.00000000
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End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
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&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
prefix = "ZnO-533-dye.rx",
pseudo_dir = "/pkg/suse11/quantum/5.0/pseudo",
outdir = "/home/n7388683/QE/tmp",
/
&SYSTEM
ibrav = 8,
celldm(1) = 30.77419871526555,
celldm(2) = 0.9614369051274179,
celldm(3) = 2.76327909118821,
nat = 244,
ntyp = 6,
ecutwfc = 25,
ecutrho = 250,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.6,
/
&IONS
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Zn 65.3799972534 Zn.pbe-van.UPF
O 15.9989995956 O.pbe-van_ak.UPF
C 12.0109996796 C.pbe-van_bm.UPF
H 1.0080000162 H.pbe-van_ak.UPF
N 14.0069999695 N.pbe-van_ak.UPF
S 32.0600013733 S.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
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K_POINTS automatic
1 1 1 0 0 0
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