<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear QE developers,<div><br></div><div>I am the user of QE.</div><div><br></div><div>I send this mail to report the possible errors I found in source code of Wannier90 interface used in QE.</div><div><br></div><div>The error comes from pw2wannier.f90 file, in subroutine radialpart(...)</div><div><br></div><div>The origin code reads:</div><div><br></div><div><div> IF (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(2.0d0/3.0d0) * &</div><div> (1.d0 - 1.5d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * &</div><div> exp(-alfa*r(:)/3.0d0)</div></div><div><br></div><div>But it is different from the manual of Wannier90. I guess it should be:</div><div><div> if (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(<font class="Apple-style-span" color="#ff1e32">3.0d0/2.0d0</font>) * &</div><div> (1.d0 - <font class="Apple-style-span" color="#ff1524">2.d0/3.d0</font>*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * &</div><div> exp(-alfa*r(:)/3.0d0)</div></div><div><br></div><div>Another possible error in the same subroutine maybe (I am not very sure if it is my misunderstanding):</div><div><br></div><div> aux(:) = bes(:) * func_r(:) * r(:),</div><div><br></div><div>I guess it should be: aux(:) = bes(:) * func_r(:) * r(:)<font class="Apple-style-span" color="#ff141e"> * r(:)</font></div><div><font class="Apple-style-span" color="#ff141e"><br></font></div><div>Please check it.</div><div><br></div><div>Thank you very much.</div><div><br></div><div>--------------</div><div>YY Liang.</div><div><br></div><div>Institute of Materials Research, Tohuku University, Japan.</div></body></html>