<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>
</div>