Dear Paolo，When I use Gram-Schmidt, I am able to run cp.x .Before I run cp.x ,the atomic coordinate is orderd. But when I use Gram-Schmidt,I don't know why the atomic coordinate is disorderd. That means the molecular structure is disorderd.I try to change the input file description (reduce the timestep) .It has no effect . Here is the orderd atomic coordinate. 1 3.839200000 4.368500000 6.192500000 1 12.622200000 4.368500000 6.192500000 1 3.839200000 13.151500000 6.192500000 1 12.622200000 13.151500000 6.192500000 1 3.839200000 4.368500000 18.891500000 1 12.622200000 4.368500000 18.891500000 1 3.839200000 13.151500000 18.891500000 1 12.622200000 13.151500000 18.891500000 1 8.110300000 4.270400000 5.657600000 1 3.700500000 8.768100000 6.468500000 1 8.110300000 13.053400000 5.657600000 1 12.483500000 8.768100000 6.468500000Here is the disorderd atomic coordinate. 1 -2974.896707510 2996.209985565*************** 1 -2974.896707510 2996.209985565*************** 1 2982.082731868-2967.402557190*************** 1 2984.827099434-2965.793683043*************** 1 2984.827099434-2965.793683043*************** 1 2984.827099434-2965.793683043*************** 1 2981.776364252 2993.428012641*************** 1 -2961.507388927 2981.577264955*************** 1 -2961.507388927 2981.577264955***************
School of Renewable Energy, North China Electric Power University, Beijing, 102206, China >Try to start the run with orthogonalization='Gram-Schmidt' >Paolo >On Fri, Nov 4, 2016 at 7:27 AM, ??? <[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 >_______________________________________________ >Pw_forum mailing list >[email protected] >http://pwscf.org/mailman/listinfo/pw_forum
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