<div dir="ltr">Hi Jibiao,<br>If tuning of alpha fails<br>Run it again with recover tag , it will continue after 100 iteration . This helps many time, go up to 300 iteration. Hope this will help you <br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div>Som Narayan<br></div><div>Research Scholar<br></div>Department of Physics,<br></div><div>The M S University of Baroda,<br></div><div>Vadodara 390001.<br></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Thu, Oct 26, 2017 at 4:17 PM, Rita Maji <span dir="ltr"><<a href="mailto:rita.maji@niser.ac.in" target="_blank">rita.maji@niser.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Hi Jibiao,<br></div>Tuning of "alpha_mix(niter)" may help you in convergence, so you can try that.<br><br><br></div>Thanks,<br></div>Rita<br></div>NISER, Bhubaneswar<br></div>INDIA<br><div><div><div><div><span id="m_1826621116028974068gmail-:1zg" class="m_1826621116028974068gmail-ams m_1826621116028974068gmail-bkH m_1826621116028974068gmail-amt"></span><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Thu, Oct 26, 2017 at 4:05 PM, jibiaoli <span dir="ltr"><<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div><div><div>Dear all,</div><div><br></div><div>I try to calculate phonons at gamma for a fully relaxed structure(CO/Fe(100)), but the calculation failed to converge in 100 interations. Any suggestions to get better results? Thank you very much!</div><div><br></div><div><div> Calculation of q = 0.0000000 0.0000000 0.0000000</div></div><div>...</div><div><div> There are 58 irreducible representations</div></div><div>...</div><div><div> Representation # 1 mode # 1</div><div><br></div><div> Self-consistent Calculation</div><div> </div><div> Pert. # 1: Fermi energy shift (Ry) = 1.5373E-02 -3.9705E-23</div><div><br></div><div> iter # 1 total cpu time : 2186.1 secs <a href="http://av.it" target="_blank">av.it</a>.: 10.8</div><div> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-05</div><div> ...</div></div><div><br></div><div><div> Pert. # 1: Fermi energy shift (Ry) = -4.1145E+08 -1.3878E-17</div><div><br></div><div> iter # 99 total cpu time :114535.6 secs <a href="http://av.it" target="_blank">av.it</a>.: 76.5</div><div> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.192E+16</div><div> kpoint 3 ibnd 211 solve_linter: root not converged 1.297E-02</div><div> kpoint 6 ibnd 210 solve_linter: root not converged 2.155E-02</div><div> kpoint 12 ibnd 166 solve_linter: root not converged 3.906E-02</div><div> kpoint 13 ibnd 167 solve_linter: root not converged 4.197E-02</div><div> kpoint 15 ibnd 167 solve_linter: root not converged 1.025E-02</div><div> kpoint 16 ibnd 167 solve_linter: root not converged 3.094E-02</div><div> kpoint 17 ibnd 169 solve_linter: root not converged 1.276E-02</div><div> </div><div> Pert. # 1: Fermi energy shift (Ry) = 1.7443E+09 -5.5511E-17</div><div><br></div><div> iter # 100 total cpu time :116795.0 secs <a href="http://av.it" target="_blank">av.it</a>.: 75.2</div><div> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E+17</div><div><br></div><div> End of self-consistent calculation</div><div><br></div><div> No convergence has been achieved </div></div><div><br></div><div>Sincerely</div><div><br></div><div>Jibiao Li</div><div><br></div><div>Yangtze Normal University, China</div><div><br></div><div>My input files</div><div>phonons at Gamma</div><div> &inputph</div><div> tr2_ph=1.0d-12,</div><div> prefix='T.1ml',</div><div> amass(1)=15.999,</div><div> amass(2)=12.001,</div><div> amass(3)=55.850,</div><div> outdir='./',</div><div> fildyn='T.1ml.dynG',</div><div> /</div><div>0.0 0.0 0.0</div></div><div><br></div><div><br></div><div> &CONTROL</div><div> calculation = 'scf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = './' ,</div><div> pseudo_dir = '/home/bmllzr/codes/pseudo/' ,</div><div> prefix = 'T.1ml' ,</div><div> tstress = .true. ,</div><div> tprnfor = .true. ,</div><div> /</div><div> &SYSTEM</div><div> ibrav = 6,</div><div> celldm(1) = 10.847032278,</div><div> celldm(3) = 3.5,</div><div> nat = 28,</div><div> ntyp = 3,</div><div> ecutwfc = 35,</div><div> ecutrho = 280 ,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.02D0 ,</div><div> smearing = 'methfessel-paxton' ,</div><div> nspin = 2 ,</div><div> starting_magnetization(1) = -0.1,</div><div> starting_magnetization(2) = -0.1,</div><div> starting_magnetization(3) = 2.9,</div><div> vdw_corr = 'DFT-D',</div><div> /</div><div> &ELECTRONS</div><div> mixing_beta = 0.2D0 ,</div><div> diagonalization = 'david' ,</div><div> /</div><div>&IONS</div><div>/</div><div>ATOMIC_SPECIES</div><div> O 15.99900 O.pbe-van_ak.UPF </div><div> C 12.001 C.pbe-van_ak.UPF </div><div> Fe 55.85000 Fe.pbe-sp-van_ak.UPF </div><div>ATOMIC_POSITIONS angstrom </div><div>C 2.870000022 0.000000000 10.963681264</div><div>O 2.870000002 0.000000000 9.820542707</div><div>C 0.000000000 2.870000002 10.963681264</div><div>O 0.000000000 2.870000002 9.820542707</div><div>O 2.870000022 2.869999989 8.484765130</div><div>C 2.870000002 2.869999976 7.310891865</div><div>O 0.000000000 0.000000000 8.485269386</div><div>C 0.000000000 0.000000000 7.311308054</div><div>Fe -0.000000001 0.000000000 5.545607710</div><div>Fe 2.870000008 0.000000007 5.773720938</div><div>Fe 0.000000006 2.870000008 5.773720988</div><div>Fe 2.870000000 2.870000009 5.545277888</div><div>Fe 1.435015580 1.435015326 4.303533738</div><div>Fe 4.304984355 1.435015405 4.303533575</div><div>Fe 1.435015640 4.304984586 4.303533577</div><div>Fe 4.304984433 4.304984688 4.303533741</div><div>Fe 0.000000000 0.000000000 2.848495086</div><div>Fe 2.870000000 0.000000000 2.879568308</div><div>Fe 0.000000000 2.870000000 2.879568308</div><div>Fe 2.870000000 2.870000000 2.848497766</div><div>Fe 4.304935556 4.304935556 1.421163132</div><div>Fe 1.435064444 1.435064444 1.421163132</div><div>Fe 4.304935556 1.435064444 1.421163132</div><div>Fe 1.435064444 4.304935556 1.421163132</div><div>Fe 0.000000000 0.000000000 0.066873495</div><div>Fe 2.870000000 0.000000000 0.071056483</div><div>Fe 0.000000000 2.870000000 0.071056483</div><div>Fe 2.870000000 2.870000000 0.066732928</div><div>K_POINTS automatic </div><div> 6 6 1 0 0 0 </div></div><div><br></div><br></div></div>______________________________<wbr>_________________<br>
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