<div dir="ltr">Paolo, I don't know if this could help, but while I'm compiling qe-6.1 I got several Warnings:<div><br><div>in Modules: Warning: Nonexistent include directory '../ELPA/src' [-Wmissing-include-dirs]</div><div>in PW/src: Warning: Nonexistent include directory '../include' [-Wmissing-include-dirs]</div><div><br></div><div>I think these are harmless. However, this:</div><div><br></div><div>in GWW/pw4gww:</div><div><div>pola_lanczos.f90:1433:52:</div><div><br></div><div> call orthonormalize_two_manifolds_scalapack(old_basis, nglobal_old,v_basis, nstates_eff, threshold, new_basis, nglobal)</div><div> 1</div><div>Warning: Type mismatch in argument 'state1' at (1); passed COMPLEX(8) to REAL(4)</div></div><div><br></div><div>and this:</div><div><br></div><div>o_1psi.f90:1184:52:</div><div><br></div><div> call o_1psi_gamma( numv, v_states, psi1, psi2)</div><div> 1</div><div>Warning: Missing actual argument for argument 'l_freq' at (1)</div><div><br></div><div>are anomalous. Could be these the reasons?</div><div>I checked the code and apparently all is okay (I even move the subroutine orthonormalize_two_manifolds_scalapack() before its use, but does not help. gfortran bug?</div><div>The subroutine is called also from self_lanczos.f90, but this is not giving any errors like the following?</div><div><div>Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO</div><div>Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO IEEE_DENORMAL</div><div>Note: The following floating-point exceptions are signalling: IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL</div></div><div><br></div><div><br></div><div>Carlo</div><div><br></div><div><br></div><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-16 16:02 GMT+02:00 Mortaza Aghtar <span dir="ltr"><<a href="mailto:meisam.a63@gmail.com" target="_blank">meisam.a63@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div>Dear All,<div><br></div><div>I want to run GW calculations for boron-nitride sheet. First I ran a scf calculation</div><div>for only the gamma point. Then I ran pw4gww.x to get the wannier's matrices. But </div><div>after some steps I get this error in the log file:</div><div><br></div><div>----</div><div><div>forrtl: severe (151): allocatable array is already allocated</div><div>Image PC Routine Line Source</div><div>pw4gww.x 0000000000A998FB Unknown Unknown Unknown</div><div>pw4gww.x 000000000048011D matrix_wannier_ga 274 matrix_wannier_gamma.f90</div><div>pw4gww.x 000000000042B848 go_wannier_ 104 wannier.f90</div><div>pw4gww.x 0000000000412A02 produce_wannier_g 216 produce_wannier_gamma.f90</div><div>pw4gww.x 000000000040D707 MAIN__ 494 pw4gww.f90</div><div>pw4gww.x 000000000040C7DE Unknown Unknown Unknown</div><div>libc.so.6 00007F0EB0E1DB35 Unknown Unknown Unknown</div><div>pw4gww.x 000000000040C6E9 Unknown Unknown Unknown</div></div><div>-----</div><div><br></div><div>All the calculations are in parallel for the wave functions.</div><div><br></div><div>Thank you in advance.</div><div><br></div><div>Regards,</div><div>Mortaza</div><div><br></div><div><br></div><div><font face="comic sans ms, sans-serif" size="1">Dr Mortaza Aghtar</font></div><div><font face="comic sans ms, sans-serif" size="1">Postdoctoral research fellow</font></div><div><font face="comic sans ms, sans-serif" size="1">Ulm University,</font></div><div><font face="comic sans ms, sans-serif" size="1">Germany</font></div><div><br></div><div><br></div><div><br></div><div><div><br></div>
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