On Thu, Jan 14, 2016 at 1:16 AM, Wei Li <[email protected]> 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: [email protected] > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
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