<div dir="ltr"><div class="gmail_default" style="font-family:georgia,serif">Hi Everyone</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif">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?</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif">thanks </div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif">Below is the input file:</div><div class="gmail_default" style="font-family:georgia,serif"><br></div><div class="gmail_default" style="font-family:georgia,serif"> &CONTROL</div><div class="gmail_default" style="font-family:georgia,serif"> calculation = 'relax',</div><div class="gmail_default" style="font-family:georgia,serif"> restart_mode='from_scratch',</div><div class="gmail_default" style="font-family:georgia,serif"> prefix='x',</div><div class="gmail_default" style="font-family:georgia,serif"> outdir= './work',</div><div class="gmail_default" style="font-family:georgia,serif"> pseudo_dir= '/home/wl/Si_QD_MBPT/pp',</div><div class="gmail_default" style="font-family:georgia,serif">! forc_conv_thr = 1.0D-4 !-3 is the default</div><div class="gmail_default" style="font-family:georgia,serif">! etot_conv_thr = 1.0D-5 !-4 is the default</div><div class="gmail_default" style="font-family:georgia,serif"> nstep=1000</div><div class="gmail_default" style="font-family:georgia,serif">! wf_collect = .true.</div><div class="gmail_default" style="font-family:georgia,serif"> /</div><div class="gmail_default" style="font-family:georgia,serif"> &SYSTEM</div><div class="gmail_default" style="font-family:georgia,serif"> ibrav = 0,</div><div class="gmail_default" style="font-family:georgia,serif"> celldm(1) = 1.8897,</div><div class="gmail_default" style="font-family:georgia,serif"> nat = 106,</div><div class="gmail_default" style="font-family:georgia,serif"> ntyp = 2,</div><div class="gmail_default" style="font-family:georgia,serif"> occupations='smearing'</div><div class="gmail_default" style="font-family:georgia,serif"> degauss = 0.02</div><div class="gmail_default" style="font-family:georgia,serif"> nosym = .true. ,</div><div class="gmail_default" style="font-family:georgia,serif">! nbnd = 40,</div><div class="gmail_default" style="font-family:georgia,serif"> ecutwfc = 40.D0, </div><div class="gmail_default" style="font-family:georgia,serif">! ecutrho = 300.D0, default value for NCPP</div><div class="gmail_default" style="font-family:georgia,serif"> /</div><div class="gmail_default" style="font-family:georgia,serif"> &ELECTRONS</div><div class="gmail_default" style="font-family:georgia,serif"> electron_maxstep = 100,</div><div class="gmail_default" style="font-family:georgia,serif"> mixing_mode = 'plain',</div><div class="gmail_default" style="font-family:georgia,serif">! mixing_beta = 0.3,</div><div class="gmail_default" style="font-family:georgia,serif">! conv_thr = 1.d-7 !-6 is the dafault</div><div class="gmail_default" style="font-family:georgia,serif"> /</div><div class="gmail_default" style="font-family:georgia,serif">&IONS !use only calculation = relax, md, vc-relax, vc-md</div><div class="gmail_default" style="font-family:georgia,serif"> pot_extrapolation = "second_order",</div><div class="gmail_default" style="font-family:georgia,serif"> wfc_extrapolation = "second_order",</div><div class="gmail_default" style="font-family:georgia,serif"> trust_radius_max = 0.2D0,</div><div class="gmail_default" style="font-family:georgia,serif"> trust_radius_ini = 0.1D0,</div><div class="gmail_default" style="font-family:georgia,serif">/</div><div class="gmail_default" style="font-family:georgia,serif">ATOMIC_SPECIES</div><div class="gmail_default" style="font-family:georgia,serif"> F 18.998 F.pz-hgh.UPF</div><div class="gmail_default" style="font-family:georgia,serif"> Si 28.08 Si.pz-hgh.UPF</div><div class="gmail_default" style="font-family:georgia,serif">ATOMIC_POSITIONS (crystal)</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6399800028119770 -0.8699914387294229 -0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6399800028119769 0.8699914387294230 -0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6399800028119769 -0.8699914387294229 0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6399800028119770 0.8699914387294230 0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.5041171427283969 -0.6399800028119769 -0.8699914387294228</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.5041171427283969 0.6399800028119770 0.8699914387294230</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.5041171427283971 0.6399800028119770 -0.8699914387294230</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.5041171427283971 -0.6399800028119769 0.8699914387294230</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.8699914387294230 -0.5041171427283970 -0.6399800028119769</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.8699914387294229 -0.5041171427283969 0.6399800028119771</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.8699914387294230 0.5041171427283969 0.6399800028119769</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.8699914387294229 0.5041171427283971 -0.6399800028119770</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.8699914387294230 -0.6399800028119770 -0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.8699914387294229 0.6399800028119771 -0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.8699914387294230 0.6399800028119769 0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.8699914387294229 -0.6399800028119768 0.5041171427283970</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6399800028119770 -0.5041171427283969 -0.8699914387294228</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6399800028119769 -0.5041171427283970 0.8699914387294230</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6399800028119769 0.5041171427283970 -0.8699914387294230</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6399800028119770 0.5041171427283970 0.8699914387294230</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.5041171427283969 -0.8699914387294229 -0.6399800028119769</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.5041171427283969 0.8699914387294230 0.6399800028119771</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.5041171427283971 -0.8699914387294229 0.6399800028119769</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.5041171427283971 0.8699914387294230 -0.6399800028119770</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.7706599916730609 -0.7706599916730610 -0.6254457201276499</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.7706599916730611 0.7706599916730610 -0.6254457201276500</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.7706599916730611 -0.7706599916730610 0.6254457201276500</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.7706599916730609 0.7706599916730610 0.6254457201276500</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6254457201276500 -0.7706599916730610 -0.7706599916730609</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6254457201276500 0.7706599916730610 0.7706599916730610</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6254457201276500 0.7706599916730610 -0.7706599916730611</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6254457201276500 -0.7706599916730610 0.7706599916730610</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.7706599916730609 -0.6254457201276499 -0.7706599916730609</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.7706599916730611 -0.6254457201276499 0.7706599916730610</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.7706599916730609 0.6254457201276500 0.7706599916730610</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.7706599916730611 0.6254457201276500 -0.7706599916730611</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6968057087489540 -0.6968057087489540 -0.3031942912510460</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6968057087489540 0.6968057087489540 -0.3031942912510460</div><div class="gmail_default" style="font-family:georgia,serif"> F 0.6968057087489540 -0.6968057087489540 0.3031942912510460</div><div class="gmail_default" style="font-family:georgia,serif"> F -0.6968057087489540 0.6968057087489540 0.3031942912510460</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6209657124110629 -0.7870485578264509 -0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6209657124110631 0.7870485578264510 -0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6209657124110631 -0.7870485578264509 0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6209657124110629 0.7870485578264510 0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5268114277294699 -0.6209657124110630 -0.7870485578264509</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5268114277294699 0.6209657124110630 0.7870485578264510</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5268114277294701 0.6209657124110630 -0.7870485578264511</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5268114277294701 -0.6209657124110630 0.7870485578264510</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7870485578264510 -0.5268114277294700 -0.6209657124110629</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7870485578264510 -0.5268114277294700 0.6209657124110630</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7870485578264510 0.5268114277294700 0.6209657124110630</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7870485578264510 0.5268114277294700 -0.6209657124110631</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7870485578264510 -0.6209657124110630 -0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7870485578264510 0.6209657124110630 -0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7870485578264510 0.6209657124110630 0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7870485578264510 -0.6209657124110630 0.5268114277294700</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6209657124110629 -0.5268114277294700 -0.7870485578264509</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6209657124110631 -0.5268114277294700 0.7870485578264510</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6209657124110631 0.5268114277294700 -0.7870485578264511</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6209657124110629 0.5268114277294700 0.7870485578264510</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5268114277294699 -0.7870485578264509 -0.6209657124110629</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5268114277294699 0.7870485578264510 0.6209657124110630</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5268114277294701 -0.7870485578264509 0.6209657124110630</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5268114277294701 0.7870485578264510 -0.6209657124110631</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7200428553989950 -0.7200428553989949 -0.5738142830984929</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7200428553989950 0.7200428553989950 -0.5738142830984930</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7200428553989950 -0.7200428553989949 0.5738142830984930</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7200428553989950 0.7200428553989950 0.5738142830984930</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5738142830984930 -0.7200428553989949 -0.7200428553989949</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5738142830984930 0.7200428553989950 0.7200428553989950</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5738142830984930 0.7200428553989950 -0.7200428553989952</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5738142830984930 -0.7200428553989949 0.7200428553989950</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7200428553989950 -0.5738142830984929 -0.7200428553989949</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7200428553989950 -0.5738142830984929 0.7200428553989950</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7200428553989950 0.5738142830984930 0.7200428553989950</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7200428553989950 0.5738142830984930 -0.7200428553989952</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5712314265114920 -0.7207342829023089 -0.4287685734885080</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5712314265114920 0.7207342829023090 -0.4287685734885079</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5712314265114920 -0.7207342829023089 0.4287685734885080</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5712314265114920 0.7207342829023090 0.4287685734885080</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.4287685734885080 -0.5712314265114920 -0.7207342829023088</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.4287685734885080 0.5712314265114920 0.7207342829023090</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.4287685734885080 0.5712314265114920 -0.7207342829023090</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.4287685734885080 -0.5712314265114920 0.7207342829023090</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7207342829023090 -0.4287685734885079 -0.5712314265114918</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7207342829023089 -0.4287685734885079 0.5712314265114920</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.7207342829023090 0.4287685734885079 0.5712314265114920</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.7207342829023089 0.4287685734885079 -0.5712314265114921</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6457914352416989 -0.6457914352416990 -0.3542085647583010</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6457914352416991 0.6457914352416990 -0.3542085647583009</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6457914352416991 -0.6457914352416990 0.3542085647583010</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6457914352416989 0.6457914352416990 0.3542085647583010</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6461057118007110 -0.6461057118007110 -0.6461057118007110</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5729028565543040 -0.5729028565543040 -0.5729028565543040</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6461057118007110 0.6461057118007110 -0.6461057118007110</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5729028565543040 0.5729028565543040 -0.5729028565543040</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6461057118007110 -0.6461057118007110 0.6461057118007110</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5729028565543040 -0.5729028565543040 0.5729028565543040</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6461057118007110 0.6461057118007110 0.6461057118007110</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.5729028565543040 0.5729028565543040 0.5729028565543040</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.4999999999999999 -0.6439485686165939 -0.4999999999999999</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.5000000000000001 0.6439485686165940 -0.4999999999999999</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.4999999999999999 -0.4999999999999999 -0.6439485686165939</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.4999999999999999 0.5000000000000000 0.6439485686165940</div><div class="gmail_default" style="font-family:georgia,serif"> Si -0.6439485686165939 -0.4999999999999999 -0.4999999999999998</div><div class="gmail_default" style="font-family:georgia,serif"> Si 0.6439485686165941 -0.5000000000000000 0.5000000000000000</div><div class="gmail_default" style="font-family:georgia,serif">CELL_PARAMETERS alat</div><div class="gmail_default" style="font-family:georgia,serif"> 35.000000000 0.000000000 0.000000000</div><div class="gmail_default" style="font-family:georgia,serif"> 0.000000000 35.000000000 0.000000000</div><div class="gmail_default" style="font-family:georgia,serif"> 0.000000000 0.000000000 35.000000000</div><div class="gmail_default" style="font-family:georgia,serif">K_POINTS crystal</div><div class="gmail_default" style="font-family:georgia,serif"> 1</div><div class="gmail_default" style="font-family:georgia,serif"> 0.00000 0.00000 0.00000 1.0000000</div><div><br></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><font face="georgia, serif"><b><font style="background-color:rgb(255,255,255)" color="#000000" size="2">Wei Li</font></b><br>State Key Lab of Theoretical & Computational Chemistry<br>Institute of Theoretical Chemistry<br>Jilin University<br>Changchun, 130023<br>P.R. China<br></font><div><font face="georgia, serif">Email: <a href="mailto:liwei0099@gmail.com" target="_blank">liwei0099@gmail.com</a></font></div></div></div>
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