[Pw_forum] the error: "ortho went bananas" in cp.x run

[周凯旋]

Dear all!
    I am trying to run the cp.x for my system. But always get aerror messages: **Error in routine ortho(1): ortho went bananas.** I have looked at the manal. It show that if it doesn't convergereduce the timestep, or use options ortho_max and ortho_eps. But no matter how i adjust parameter, it doesn't work.Here i am attaching my cp.x input file for your kind reference.&CONTROL
calculation = 'cp'
dt = 2.0 iprint = 10 isave = 100
ndw = 53
ndr = 52
outdir = './out/'
nstep = 10000
prefix = 'ABX3wfopt' restart_mode = 'restart' verbosity = 'high' wf_collect = .false.
ekin_conv_thr=1.e-5, etot_conv_thr=1.e-7, forc_conv_thr=1.e-5, pseudo_dir='./' / &SYSTEM
celldm(3)=1.4459
ecutrho = 120.0 ecutwfc = 30.0 ibrav = 7 celldm(1)=33.1948 nat = 96
ntyp = 5 nr1b = 24 nr2b = 24 nr3b = 24 /
emass_cutoff = 3.0
&ELECTRONS electron_damping = 0.1 electron_dynamics = 'damp' emass = 400 electron_temperature = 'not_controlled' /
ion_temperature='not_controlled'
&IONS ion_dynamics = 'damp' ion_damping=0.02 /
H 1.0 H.pbe-rrkjus_psl.0.1.UPF
ATOMIC_SPECIES Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF I 126.9 I.pbe-n-rrkjus_psl.0.2.UPF C 12.0 C.pbe-n-rrkjus_psl.0.1.UPF N 14.0 N.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Pb 4.2403 4.7040 6.2142  
Pb 13.0233 4.7040 6.2142
Pb 4.2403 13.4870 6.2142 
******************
H 1.6831 0.8538 27.9733
H 10.6759 -1.1096 25.9846
H 10.4661 0.8538 27.9733  
Best regards,
School of Renewable Energy, North China Electric Power University, 
Beijing, 102206, China




 






 
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