[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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