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

[Paolo Giannozzi]

Try to start the run with orthogonalization='Gram-Schmidt'

Paolo

On Fri, Nov 4, 2016 at 7:27 AM, 周凯旋 <13051613520 at 163.com> wrote:

> Dear all!
>
>
>  I am trying to run the cp.x for my system. But always get a
> error messages:
>  **Error in routine ortho(1): *ortho went bananas*.**
>  I have looked at the manal. It show that if it doesn't converge
> reduce 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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