[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
>
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>
--
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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