<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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