[Pw_forum] relax does not converge after 100 iterations

Wei Li liwei0099 at gmail.com
Thu Jan 14 07:16:13 CET 2016


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?

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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