<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear all W. users,<div>i’m quite newbie, and i’m trying to apply the Wannier approach for better understanding the monoclinic zirconia behavior. But i’m facing a problem that i’m not able to overcome, in pw2wannier. </div><div><br></div><div>i’ll attach the input files for scf, nscf, .win and .pw2wan.</div><div><br></div><div>When i run the pw2wannier90 it crashes saying to me:</div><div><br></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Parallel version (MPI), running on 1 processors</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Reading nscf_save data</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Info: using nr1, nr2, nr3 values from input</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Info: using nr1s, nr2s, nr3s values from input</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> IMPORTANT: XC functional enforced from input :</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Any further DFT definition will be discarded</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Please, verify this is what you really want</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> G-vector sticks info</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> --------------------</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> sticks: dense smooth PW G-vecs: dense smooth PW</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Sum 2283 911 297 83077 21011 4063</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Check: negative/imaginary core charge= -0.000002 0.000000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> negative rho (up, down): 2.614E-01 0.000E+00</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Spin CASE ( default = unpolarized )</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Wannier mode is: standalone </div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> -----------------</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> *** Reading nnkp </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> -----------------</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Checking info from wannier.nnkp file</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Something wrong! </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> rlatt(i,j) = 0.19444660496227734 at(i,j)= 1.0000000000000000 </div></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px;">Can you please help me to solve the problem?</div><div style="margin: 0px;">Thanks in advance,</div><div style="margin: 0px;">Tommaso Francese</div><div style="margin: 0px;">Univerisità Cà Foscari di Venezia.</div><div style="margin: 0px;"><br></div><div style="margin: 0px;"></div></body></html>