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

[周凯旋]

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, ??? <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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