<div dir="ltr"><div class="gmail_quote"><div dir="ltr">Dear pw users,<div><br></div><div>I'm performing some calculation of electron-phonon coefficients on Bi-V (bcc) . The first two steps converged well. While doing the third step, I got the message like ' <i>kpoint 10 ibnd 17 solve_linter: root not converged 0.258E+00</i>' as seen in the following output file. </div>
<div>Input file and specific output file are in the attachment.</div><div><br></div><div>Thanks for your advice.</div><div><br></div><div>Dong Xu</div><div><br></div><div>======================================================</div>
<div><div> Atomic displacements:</div><div> There are 2 irreducible representations</div><div><br></div><div> Representation 1 3 modes -T_1u G_15 G_4- To be done</div><div><br></div><div> Representation 2 3 modes -T_1u G_15 G_4- To be done</div>
<div><br></div><div><br></div><div><br></div><div> Alpha used in Ewald sum = 2.8000</div><div> PHONON : 0.78s CPU 1.53s WALL</div><div><br></div><div><br></div><div><br></div><div> Representation # 1 modes # 1 2 3</div>
<div><br></div><div> Self-consistent Calculation</div><div> kpoint 10 ibnd 17 solve_linter: root not converged 0.258E+00</div><div> kpoint 10 ibnd 17 solve_linter: root not converged 0.162E+00</div><div>
kpoint 10 ibnd 17 solve_linter: root not converged 0.204E+00</div><div> kpoint 12 ibnd 15 solve_linter: root not converged 0.264E-01</div><div> kpoint 13 ibnd 16 solve_linter: root not converged 0.628E-01</div>
<div> kpoint 13 ibnd 16 solve_linter: root not converged 0.120E+00</div><div> kpoint 14 ibnd 15 solve_linter: root not converged 0.437E+01</div><div> kpoint 14 ibnd 15 solve_linter: root not converged 0.522E+01</div>
<div> kpoint 14 ibnd 15 solve_linter: root not converged 0.653E+01</div><div> kpoint 15 ibnd 15 solve_linter: root not converged 0.416E+02</div><div> kpoint 15 ibnd 15 solve_linter: root not converged 0.659E+00</div>
<div> kpoint 15 ibnd 15 solve_linter: root not converged 0.158E+02</div><div> kpoint 23 ibnd 17 solve_linter: root not converged 0.122E-01</div><div> kpoint 23 ibnd 17 solve_linter: root not converged 0.109E-01</div>
<div> kpoint 23 ibnd 17 solve_linter: root not converged 0.126E-01</div><div> kpoint 26 ibnd 16 solve_linter: root not converged 0.449E-01</div><div> kpoint 26 ibnd 16 solve_linter: root not converged 0.873E-01</div>
<div> kpoint 26 ibnd 16 solve_linter: root not converged 0.617E-01</div><div> kpoint 28 ibnd 17 solve_linter: root not converged 0.151E+00</div><div> kpoint 28 ibnd 17 solve_linter: root not converged 0.180E+00</div>
<div> kpoint 28 ibnd 17 solve_linter: root not converged 0.205E+00</div><div> kpoint 29 ibnd 18 solve_linter: root not converged 0.162E-01</div><div> kpoint 29 ibnd 18 solve_linter: root not converged 0.129E-01</div>
<div> kpoint 29 ibnd 18 solve_linter: root not converged 0.162E-01</div><div> kpoint 30 ibnd 17 solve_linter: root not converged 0.156E-01</div><div> kpoint 30 ibnd 17 solve_linter: root not converged 0.198E-01</div>
<div> kpoint 30 ibnd 17 solve_linter: root not converged 0.199E-01</div><div><br></div><div> Pert. # 1: Fermi energy shift (Ry) = 0.3469E-17 0.0000E+00</div><div> Pert. # 2: Fermi energy shift (Ry) = 0.1156E-17 0.0000E+00</div>
<div> Pert. # 3: Fermi energy shift (Ry) = -0.2313E-17 0.0000E+00</div><div><br></div><div> iter # 1 total cpu time : 162.0 secs <a href="http://av.it" target="_blank">av.it</a>.: 95.4</div><div> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.969E-05</div>
<div> kpoint 10 ibnd 17 solve_linter: root not converged 0.105E-01</div><div> kpoint 10 ibnd 17 solve_linter: root not converged 0.999E-02</div><div> kpoint 10 ibnd 17 solve_linter: root not converged 0.812E-02</div>
<div> kpoint 11 ibnd 16 solve_linter: root not converged 0.286E-03</div><div> kpoint 11 ibnd 16 solve_linter: root not converged 0.338E-03</div><div> kpoint 11 ibnd 16 solve_linter: root not converged 0.264E-03</div>
<div> kpoint 12 ibnd 15 solve_linter: root not converged 0.161E-02</div><div> kpoint 12 ibnd 15 solve_linter: root not converged 0.599E-02</div><div> kpoint 12 ibnd 15 solve_linter: root not converged 0.149E-02</div>
<div> kpoint 13 ibnd 16 solve_linter: root not converged 0.358E-03</div><div> kpoint 13 ibnd 16 solve_linter: root not converged 0.278E-02</div><div> kpoint 13 ibnd 16 solve_linter: root not converged 0.181E-01</div>
<div> kpoint 14 ibnd 15 solve_linter: root not converged 0.934E+01</div><div> kpoint 14 ibnd 15 solve_linter: root not converged 0.181E+02</div><div> kpoint 14 ibnd 15 solve_linter: root not converged 0.226E+02</div>
<div> kpoint 15 ibnd 15 solve_linter: root not converged 0.891E+01</div><div> kpoint 15 ibnd 15 solve_linter: root not converged 0.116E+02</div><div> kpoint 15 ibnd 15 solve_linter: root not converged 0.171E+01</div>
<div> kpoint 21 ibnd 16 solve_linter: root not converged 0.141E-02</div><div> kpoint 21 ibnd 16 solve_linter: root not converged 0.718E-02</div><div> kpoint 21 ibnd 16 solve_linter: root not converged 0.814E-03</div>
<div> kpoint 22 ibnd 17 solve_linter: root not converged 0.427E-03</div><div> kpoint 22 ibnd 17 solve_linter: root not converged 0.503E-03</div><div> kpoint 22 ibnd 17 solve_linter: root not converged 0.571E-03</div>
<div> kpoint 23 ibnd 17 solve_linter: root not converged 0.108E-01</div><div> kpoint 23 ibnd 17 solve_linter: root not converged 0.585E-02</div><div> kpoint 23 ibnd 17 solve_linter: root not converged 0.215E-02</div>
<div> kpoint 25 ibnd 17 solve_linter: root not converged 0.344E-03</div><div> kpoint 25 ibnd 17 solve_linter: root not converged 0.286E-03</div><div> kpoint 25 ibnd 17 solve_linter: root not converged 0.403E-03</div>
<div> kpoint 26 ibnd 16 solve_linter: root not converged 0.654E-01</div><div> kpoint 26 ibnd 16 solve_linter: root not converged 0.894E-01</div><div> kpoint 26 ibnd 16 solve_linter: root not converged 0.735E-01</div>
<div> kpoint 28 ibnd 17 solve_linter: root not converged 0.393E-03</div><div> kpoint 28 ibnd 17 solve_linter: root not converged 0.399E-03</div><div> kpoint 28 ibnd 17 solve_linter: root not converged 0.337E-03</div>
<div> kpoint 29 ibnd 18 solve_linter: root not converged 0.199E-01</div><div> kpoint 29 ibnd 18 solve_linter: root not converged 0.147E-01</div><div> kpoint 29 ibnd 18 solve_linter: root not converged 0.197E-01</div>
<div> kpoint 30 ibnd 17 solve_linter: root not converged 0.235E-01</div><div> kpoint 30 ibnd 17 solve_linter: root not converged 0.245E-01</div><div> kpoint 30 ibnd 17 solve_linter: root not converged 0.217E-01</div>
<div> kpoint 31 ibnd 19 solve_linter: root not converged 0.106E-02</div><div> kpoint 31 ibnd 19 solve_linter: root not converged 0.801E-03</div><div> kpoint 31 ibnd 19 solve_linter: root not converged 0.910E-03</div>
<div><br></div><div> Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00</div><div> Pert. # 2: Fermi energy shift (Ry) = -0.2313E-17 0.0000E+00</div><div> Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00</div>
<span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888"><div><br></div><div><br></div><div><br>-- <br><div dir="ltr"><span style="color:rgb(80,0,80)">Dong Xu</span><br style="color:rgb(80,0,80)"><font color="#500050">State Key Lab of Metastable Mat. Sci. & Tech.</font><div>
<span style="color:rgb(80,0,80)">Yanshan University</span><br style="color:rgb(80,0,80)"><font color="#500050">Qinhuangdao, 066004</font></div><div><font color="#500050">HeBei, CHINA</font></div></div>
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</div><br><br clear="all"><div><br></div>-- <br><div dir="ltr"><span style="color:rgb(80,0,80)">Dong Xu</span><br style="color:rgb(80,0,80)"><font color="#500050">State Key Lab of Metastable Mat. Sci. & Tech.</font><div>
<span style="color:rgb(80,0,80)">Yanshan University</span><br style="color:rgb(80,0,80)"><font color="#500050">Qinhuangdao, 066004</font></div><div><font color="#500050">HeBei, CHINA</font></div></div>
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