[Pw_forum] relax does not converge after 100 iterations

Axel Kohlmeyer akohlmey at gmail.com
Thu Jan 14 10:43:24 CET 2016


On Thu, Jan 14, 2016 at 1:16 AM, Wei Li <liwei0099 at gmail.com> wrote:

> Hi Everyone
>
> I am trying to optimize the structure of F terminated Si QD with QE, the
> norm-conserving pp is used. But the calculation always remind the
> calculation does not converge after 100 iterations: stopping. Which
> parameters I should look into?
>

your ​wavefunction cutoff is *very* small. have you made a test as for what
kind of a cut off is required for your choice of potentials? HGH potentials
are pretty "hard" and flourine is as hard as it gets. so you should first
pick a small test system and make a test for how large a plane wave cutoff
you need. i would not be surprised, if you end up with needing 200Ry or
more.

axel.



>
> thanks
>
> Below is the input file:
>
>  &CONTROL
>     calculation = 'relax',
>     restart_mode='from_scratch',
>     prefix='x',
>     outdir= './work',
>     pseudo_dir= '/home/wl/Si_QD_MBPT/pp',
> !    forc_conv_thr = 1.0D-4    !-3 is the default
> !    etot_conv_thr = 1.0D-5    !-4 is the default
>     nstep=1000
> !    wf_collect = .true.
>  /
>  &SYSTEM
>     ibrav = 0,
>     celldm(1) = 1.8897,
>     nat = 106,
>     ntyp = 2,
>     occupations='smearing'
>     degauss = 0.02
>     nosym = .true. ,
> !   nbnd = 40,
>     ecutwfc = 40.D0,
> !   ecutrho   = 300.D0, default value for NCPP
>  /
>  &ELECTRONS
>           electron_maxstep = 100,
>           mixing_mode = 'plain',
> !          mixing_beta = 0.3,
> !          conv_thr = 1.d-7     !-6 is the dafault
>  /
> &IONS !use only calculation = relax, md, vc-relax, vc-md
>   pot_extrapolation = "second_order",
>   wfc_extrapolation = "second_order",
>   trust_radius_max = 0.2D0,
>   trust_radius_ini = 0.1D0,
> /
> ATOMIC_SPECIES
>     F    18.998  F.pz-hgh.UPF
>     Si   28.08  Si.pz-hgh.UPF
> ATOMIC_POSITIONS  (crystal)
>   F  -0.6399800028119770  -0.8699914387294229  -0.5041171427283970
>   F   0.6399800028119769   0.8699914387294230  -0.5041171427283970
>   F   0.6399800028119769  -0.8699914387294229   0.5041171427283970
>   F  -0.6399800028119770   0.8699914387294230   0.5041171427283970
>   F  -0.5041171427283969  -0.6399800028119769  -0.8699914387294228
>   F  -0.5041171427283969   0.6399800028119770   0.8699914387294230
>   F   0.5041171427283971   0.6399800028119770  -0.8699914387294230
>   F   0.5041171427283971  -0.6399800028119769   0.8699914387294230
>   F  -0.8699914387294230  -0.5041171427283970  -0.6399800028119769
>   F   0.8699914387294229  -0.5041171427283969   0.6399800028119771
>   F  -0.8699914387294230   0.5041171427283969   0.6399800028119769
>   F   0.8699914387294229   0.5041171427283971  -0.6399800028119770
>   F  -0.8699914387294230  -0.6399800028119770  -0.5041171427283970
>   F   0.8699914387294229   0.6399800028119771  -0.5041171427283970
>   F  -0.8699914387294230   0.6399800028119769   0.5041171427283970
>   F   0.8699914387294229  -0.6399800028119768   0.5041171427283970
>   F  -0.6399800028119770  -0.5041171427283969  -0.8699914387294228
>   F   0.6399800028119769  -0.5041171427283970   0.8699914387294230
>   F   0.6399800028119769   0.5041171427283970  -0.8699914387294230
>   F  -0.6399800028119770   0.5041171427283970   0.8699914387294230
>   F  -0.5041171427283969  -0.8699914387294229  -0.6399800028119769
>   F  -0.5041171427283969   0.8699914387294230   0.6399800028119771
>   F   0.5041171427283971  -0.8699914387294229   0.6399800028119769
>   F   0.5041171427283971   0.8699914387294230  -0.6399800028119770
>   F  -0.7706599916730609  -0.7706599916730610  -0.6254457201276499
>   F   0.7706599916730611   0.7706599916730610  -0.6254457201276500
>   F   0.7706599916730611  -0.7706599916730610   0.6254457201276500
>   F  -0.7706599916730609   0.7706599916730610   0.6254457201276500
>   F  -0.6254457201276500  -0.7706599916730610  -0.7706599916730609
>   F  -0.6254457201276500   0.7706599916730610   0.7706599916730610
>   F   0.6254457201276500   0.7706599916730610  -0.7706599916730611
>   F   0.6254457201276500  -0.7706599916730610   0.7706599916730610
>   F  -0.7706599916730609  -0.6254457201276499  -0.7706599916730609
>   F   0.7706599916730611  -0.6254457201276499   0.7706599916730610
>   F  -0.7706599916730609   0.6254457201276500   0.7706599916730610
>   F   0.7706599916730611   0.6254457201276500  -0.7706599916730611
>   F  -0.6968057087489540  -0.6968057087489540  -0.3031942912510460
>   F   0.6968057087489540   0.6968057087489540  -0.3031942912510460
>   F   0.6968057087489540  -0.6968057087489540   0.3031942912510460
>   F  -0.6968057087489540   0.6968057087489540   0.3031942912510460
>  Si  -0.6209657124110629  -0.7870485578264509  -0.5268114277294700
>  Si   0.6209657124110631   0.7870485578264510  -0.5268114277294700
>  Si   0.6209657124110631  -0.7870485578264509   0.5268114277294700
>  Si  -0.6209657124110629   0.7870485578264510   0.5268114277294700
>  Si  -0.5268114277294699  -0.6209657124110630  -0.7870485578264509
>  Si  -0.5268114277294699   0.6209657124110630   0.7870485578264510
>  Si   0.5268114277294701   0.6209657124110630  -0.7870485578264511
>  Si   0.5268114277294701  -0.6209657124110630   0.7870485578264510
>  Si  -0.7870485578264510  -0.5268114277294700  -0.6209657124110629
>  Si   0.7870485578264510  -0.5268114277294700   0.6209657124110630
>  Si  -0.7870485578264510   0.5268114277294700   0.6209657124110630
>  Si   0.7870485578264510   0.5268114277294700  -0.6209657124110631
>  Si  -0.7870485578264510  -0.6209657124110630  -0.5268114277294700
>  Si   0.7870485578264510   0.6209657124110630  -0.5268114277294700
>  Si  -0.7870485578264510   0.6209657124110630   0.5268114277294700
>  Si   0.7870485578264510  -0.6209657124110630   0.5268114277294700
>  Si  -0.6209657124110629  -0.5268114277294700  -0.7870485578264509
>  Si   0.6209657124110631  -0.5268114277294700   0.7870485578264510
>  Si   0.6209657124110631   0.5268114277294700  -0.7870485578264511
>  Si  -0.6209657124110629   0.5268114277294700   0.7870485578264510
>  Si  -0.5268114277294699  -0.7870485578264509  -0.6209657124110629
>  Si  -0.5268114277294699   0.7870485578264510   0.6209657124110630
>  Si   0.5268114277294701  -0.7870485578264509   0.6209657124110630
>  Si   0.5268114277294701   0.7870485578264510  -0.6209657124110631
>  Si  -0.7200428553989950  -0.7200428553989949  -0.5738142830984929
>  Si   0.7200428553989950   0.7200428553989950  -0.5738142830984930
>  Si   0.7200428553989950  -0.7200428553989949   0.5738142830984930
>  Si  -0.7200428553989950   0.7200428553989950   0.5738142830984930
>  Si  -0.5738142830984930  -0.7200428553989949  -0.7200428553989949
>  Si  -0.5738142830984930   0.7200428553989950   0.7200428553989950
>  Si   0.5738142830984930   0.7200428553989950  -0.7200428553989952
>  Si   0.5738142830984930  -0.7200428553989949   0.7200428553989950
>  Si  -0.7200428553989950  -0.5738142830984929  -0.7200428553989949
>  Si   0.7200428553989950  -0.5738142830984929   0.7200428553989950
>  Si  -0.7200428553989950   0.5738142830984930   0.7200428553989950
>  Si   0.7200428553989950   0.5738142830984930  -0.7200428553989952
>  Si  -0.5712314265114920  -0.7207342829023089  -0.4287685734885080
>  Si   0.5712314265114920   0.7207342829023090  -0.4287685734885079
>  Si   0.5712314265114920  -0.7207342829023089   0.4287685734885080
>  Si  -0.5712314265114920   0.7207342829023090   0.4287685734885080
>  Si  -0.4287685734885080  -0.5712314265114920  -0.7207342829023088
>  Si  -0.4287685734885080   0.5712314265114920   0.7207342829023090
>  Si   0.4287685734885080   0.5712314265114920  -0.7207342829023090
>  Si   0.4287685734885080  -0.5712314265114920   0.7207342829023090
>  Si  -0.7207342829023090  -0.4287685734885079  -0.5712314265114918
>  Si   0.7207342829023089  -0.4287685734885079   0.5712314265114920
>  Si  -0.7207342829023090   0.4287685734885079   0.5712314265114920
>  Si   0.7207342829023089   0.4287685734885079  -0.5712314265114921
>  Si  -0.6457914352416989  -0.6457914352416990  -0.3542085647583010
>  Si   0.6457914352416991   0.6457914352416990  -0.3542085647583009
>  Si   0.6457914352416991  -0.6457914352416990   0.3542085647583010
>  Si  -0.6457914352416989   0.6457914352416990   0.3542085647583010
>  Si  -0.6461057118007110  -0.6461057118007110  -0.6461057118007110
>  Si  -0.5729028565543040  -0.5729028565543040  -0.5729028565543040
>  Si   0.6461057118007110   0.6461057118007110  -0.6461057118007110
>  Si   0.5729028565543040   0.5729028565543040  -0.5729028565543040
>  Si   0.6461057118007110  -0.6461057118007110   0.6461057118007110
>  Si   0.5729028565543040  -0.5729028565543040   0.5729028565543040
>  Si  -0.6461057118007110   0.6461057118007110   0.6461057118007110
>  Si  -0.5729028565543040   0.5729028565543040   0.5729028565543040
>  Si  -0.4999999999999999  -0.6439485686165939  -0.4999999999999999
>  Si   0.5000000000000001   0.6439485686165940  -0.4999999999999999
>  Si  -0.4999999999999999  -0.4999999999999999  -0.6439485686165939
>  Si  -0.4999999999999999   0.5000000000000000   0.6439485686165940
>  Si  -0.6439485686165939  -0.4999999999999999  -0.4999999999999998
>  Si   0.6439485686165941  -0.5000000000000000   0.5000000000000000
> CELL_PARAMETERS alat
>      35.000000000    0.000000000    0.000000000
>      0.000000000    35.000000000    0.000000000
>      0.000000000    0.000000000    35.000000000
> K_POINTS crystal
>     1
>     0.00000     0.00000     0.00000     1.0000000
>
>
> --
> *Wei Li*
> State Key Lab of Theoretical & Computational Chemistry
> Institute of Theoretical Chemistry
> Jilin University
> Changchun, 130023
> P.R. China
> Email: liwei0099 at gmail.com
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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