Try to start the run with orthogonalization='Gram-Schmidt' Paolo
On Fri, Nov 4, 2016 at 7:27 AM, 周凯旋 <[email protected]> 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 > > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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