<div>Dear everybody.</div><div>I was able start the Si input file for &inputcond. My input file for complex bands was:</div><div><div>&inputcond</div><div>    outdir = '/home/achibisov/pwcond/tmp/'</div><div> prefixl='Si'</div><div> band_file = 'bands.Si'</div><div> ikind=0</div><div> energy0=7.0d0</div><div> denergy=-0.2d0</div><div> ewind=4.d0</div><div> epsproj=1.d-4</div><div>/</div><div> 1</div><div> 0.0 0.0 1.0</div><div>70</div><div> </div><div>But I can not get correct band structure for bulk Si.</div><div>Can anybody help me? Please.</div></div><div> </div><div>18.08.2018, 16:25, "Andrey Chibisov" <andreichibisov@yandex.ru>:</div><blockquote type="cite"><div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">Hello Dear colleagues,</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">In PWCOND there are some examples for calculation of conductivity.</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">I used the example02 and result were same as in example.</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">Then I was trying to calculate conductivity for bulk Silicon by means of pwcond.x.</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">My input files are:</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);"><div> </div><div>&CONTROL</div><div>calculation ='scf',</div><div>    verbosity = 'high',</div><div>restart_mode='from_scratch',</div><div>    pseudo_dir='/home/achibisov/P_Si/PP_noncolin',</div><div>    outdir='/home/achibisov/P_Si/PP_noncolin/pwcond/Si_bulk/temp',</div><div>/</div><div>&SYSTEM</div><div>ibrav = 1,</div><div>celldm(1) = 10.<span><span>262935107146907</span></span>,</div><div>nat = 8,</div><div>ntyp = 1,</div><div>ecutwfc = 35,</div><div>ecutrho = 280,</div><div>occupations = 'fixed',</div><div>smearing = 'gauss',</div><div>degauss = 0.02,</div><div>nosym=.true.,</div><div>starting_magnetization(1) = 0.4,</div><div>   noncolin=.true.,</div><div>   lspinorb=.true.</div><div>nbnd =50,.</div><div>/</div><div>&ELECTRONS</div><div>conv_thr = 1.D-6,</div><div>mixing_beta = 0.3,</div><div>/</div><div>&IONS</div><div>ion_dynamics = 'bfgs',</div><div>/</div><div>&CELL</div><div>cell_dynamics = 'bfgs',</div><div>cell_dofree = 'volume',</div><div>/</div><div>ATOMIC_SPECIES</div><div>Si 28.0855 Si.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div>Si          0.00000    0.00000    0.00000....</div><div>Si          0.00000    0.50000    0.50000...</div><div>Si          0.50000    0.50000    0.00000....</div><div>Si          0.50000    0.00000    0.50000....</div><div>Si          0.75000    0.25000    0.75000....</div><div>Si          0.25000    0.25000    0.25000....</div><div>Si          0.25000    0.75000    0.75000....</div><div>Si          0.75000    0.75000    0.25000....</div><div>K_POINTS automatic</div><div>3 3 3 0 0 0</div><div> </div><div>And input file for pwcond.x is:</div><div> </div><div>&inputcond</div><div>    outdir='/home/achibisov/P_Si/PP_noncolin/pwcond/Si_bulk/temp',</div><div> bdl=1.4142,</div><div> ikind=1</div><div> energy0=0.0d0</div><div> denergy=-0.2d0</div><div> ewind=4.d0</div><div> epsproj=1.d-7</div><div>/</div><div> 1</div><div> 0.0 0.0 1.0</div><div> 1</div></div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);"> </div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">I took the same data for inputcond as in example02 to test.</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">But the code outputted:</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);"> </div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">Image              PC                Routine            Line        Source.............</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000</span></span>D0FEE9  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000</span></span>D0E860  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000</span></span>CB0322  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000</span></span>C42893  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000</span></span>C4990B  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">libpthread.so.0   <span> </span><span><span>000000337</span></span>EC0F520  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>000000000042</span></span>DCD6  init_gper_                39  init_gper.f90</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>000000000041</span></span>AF93  do_cond_                  464  do_cond.f90</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000415402</span></span>  MAIN__                    22  condmain.f90</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000406</span></span>B76  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">libc.so.6         <span> </span><span><span>000000337</span></span>E81EC9D  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">pwcond.x         <span> </span><span><span>0000000000406</span></span>A09  Unknown              Unknown  Unknown</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);"> </div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">Can anybody help me? Please.</div></div><div> </div><div>-- <br />Best regards,<br />Dr. Andrey Chibisov, Ph.D.</div><div>Senior Researcher,<br />Laboratory of Numerical Methods in Mathematical Physics,<br />Computational Centre of the Russian Academy of Sciences.<br />Khabarovsk, Russia<br />Web page: <a href="https://www.researchgate.net/profile/A_Chibisov">https://www.researchgate.net/profile/A_Chibisov</a></div><div><a href="https://www.linkedin.com/in/andrey-chibisov-98625355/">https://www.linkedin.com/in/andrey-chibisov-98625355/</a></div><div> </div>,<p>_______________________________________________<br />users mailing list<br /><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></blockquote><div> </div><div> </div><div>-- <br />Best regards,<br />Dr. Andrey Chibisov, Ph.D.</div><div>Senior Researcher,<br />Laboratory of Numerical Methods in Mathematical Physics,<br />Computational Centre of the Russian Academy of Sciences.<br />Khabarovsk, Russia<br />Web page: https://www.researchgate.net/profile/A_Chibisov</div><div>https://www.linkedin.com/in/andrey-chibisov-98625355/</div><div> </div>