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Hi QE users,<div><br></div><div>I am doing the phonon dispersion calculation.</div><div>While I was running q2r.x, I got a warning "fft-check warning: sum of imaginary terms = ..."</div><div>Even though I could generate the dispersion without eliminating the warning,</div><div>the results didn't seem to be correct, and I hope resolving this warning generate the correct one.</div><div>I've googled this issue, but it seems that the previous postings have been deleted.</div><div><br></div><div>I've tried tons of times to get the correct result, but it never happened.</div><div>Any suggestion will be really appreciated. Below is the output from q2r.x calculation.</div><div><br></div><div>Best Regards,</div><div><br></div><div>-------------------------------------------------------------------------------------------------------</div><div><div><br></div><div> Program Q2R v.5.0 starts on 24Nov2012 at 0:55:16 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL http://www.quantum-espresso.org", </div><div> in publications or presentations arising from this work. More details at</div><div> http://www.quantum-espresso.org/quote.php</div><div><br></div><div> Parallel version (MPI), running on 1 processors</div><div><br></div><div> reading grid info from file bite.dyn0</div><div> reading force constants from file bite.dyn1</div><div> macroscopic fields = T</div><div> 28.03934 0.00000 0.00000</div><div> 0.00000 28.03934 0.00000</div><div> 0.00000 0.00000 19.88834</div><div> na= 1</div><div> -5.43366 0.00000 0.00000</div><div> 0.00000 -5.43366 0.00000</div><div> 0.00000 0.00000 -4.07947</div><div> na= 2</div><div> -3.93175 0.00000 0.00000</div><div> 0.00000 -3.93175 0.00000</div><div> 0.00000 0.00000 -0.83726</div><div> na= 3</div><div> 7.12458 0.00000 0.00000</div><div> 0.00000 7.12458 0.00000</div><div> 0.00000 0.00000 3.26273</div><div> na= 4</div><div> 7.09960 0.00000 0.00000</div><div> 0.00000 7.09960 0.00000</div><div> 0.00000 0.00000 3.28402</div><div> na= 5</div><div> -3.96313 0.00000 0.00000</div><div> 0.00000 -3.96313 0.00000</div><div> 0.00000 0.00000 -0.86589</div><div> nqs= 1</div><div> q= 0.00000000 0.00000000 0.00000000</div><div> reading force constants from file bite.dyn2</div><div> nqs= 6</div><div> q= -0.60777080 -0.35089663 0.08578765</div><div> q= 0.60777080 0.35089663 -0.08578765</div><div> q= 0.00000000 0.70179327 0.08578765</div><div> q= 0.00000000 -0.70179327 -0.08578765</div><div> q= 0.60777080 -0.35089663 0.08578765</div><div> q= -0.60777080 0.35089663 -0.08578765</div><div> reading force constants from file bite.dyn3</div><div> nqs= 3</div><div> q= 1.21554160 0.70179327 -0.17157531</div><div> q= 0.00000000 -1.40358654 -0.17157531</div><div> q= -1.21554160 0.70179327 -0.17157531</div><div> reading force constants from file bite.dyn4</div><div> nqs= 6</div><div> q= -0.60777080 0.35089663 0.17157531</div><div> q= 0.60777080 -0.35089663 -0.17157531</div><div> q= 0.60777080 0.35089663 0.17157531</div><div> q= -0.60777080 -0.35089663 -0.17157531</div><div> q= 0.00000000 -0.70179327 0.17157531</div><div> q= 0.00000000 0.70179327 -0.17157531</div><div> reading force constants from file bite.dyn5</div><div> nqs= 12</div><div> q= 1.21554160 1.40358654 -0.08578765</div><div> q= -1.21554160 -1.40358654 0.08578765</div><div> q= -0.60777080 -1.75448317 -0.08578765</div><div> q= 0.60777080 1.75448317 0.08578765</div><div> q= 0.60777080 -1.75448317 -0.08578765</div><div> q= -0.60777080 1.75448317 0.08578765</div><div> q= -1.21554160 1.40358654 -0.08578765</div><div> q= 1.21554160 -1.40358654 0.08578765</div><div> q= -1.82331239 0.35089663 -0.08578765</div><div> q= 1.82331239 -0.35089663 0.08578765</div><div> q= 1.82331239 0.35089663 -0.08578765</div><div> q= -1.82331239 -0.35089663 0.08578765</div><div> reading force constants from file bite.dyn6</div><div> nqs= 6</div><div> q= 0.60777080 1.05268990 0.00000000</div><div> q= -0.60777080 -1.05268990 0.00000000</div><div> q= 0.60777080 -1.05268990 0.00000000</div><div> q= -0.60777080 1.05268990 0.00000000</div><div> q= -1.21554160 0.00000000 0.00000000</div><div> q= 1.21554160 0.00000000 0.00000000</div><div> reading force constants from file bite.dyn7</div><div> nqs= 3</div><div> q= 1.21554160 -0.70179327 -0.34315061</div><div> q= -1.21554160 -0.70179327 -0.34315061</div><div> q= 0.00000000 1.40358654 -0.34315061</div><div> reading force constants from file bite.dyn8</div><div> nqs= 2</div><div> q= 0.00000000 0.00000000 0.25736296</div><div> q= 0.00000000 0.00000000 -0.25736296</div><div> reading force constants from file bite.dyn9</div><div> nqs= 6</div><div> q= 1.82331239 1.05268990 0.00000000</div><div> q= -1.82331239 -1.05268990 0.00000000</div><div> q= 0.00000000 -2.10537980 0.00000000</div><div> q= 0.00000000 2.10537980 0.00000000</div><div> q= -1.82331239 1.05268990 0.00000000</div><div> q= 1.82331239 -1.05268990 0.00000000</div><div> reading force constants from file bite.dyn10</div><div> nqs= 6</div><div> q= 1.21554160 0.70179327 0.08578765</div><div> q= -1.21554160 -0.70179327 -0.08578765</div><div> q= 0.00000000 -1.40358654 0.08578765</div><div> q= 0.00000000 1.40358654 -0.08578765</div><div> q= -1.21554160 0.70179327 0.08578765</div><div> q= 1.21554160 -0.70179327 -0.08578765</div><div> reading force constants from file bite.dyn11</div><div> nqs= 6</div><div> q= 1.82331239 -1.05268990 -0.25736296</div><div> q= -1.82331239 1.05268990 0.25736296</div><div> q= -1.82331239 -1.05268990 -0.25736296</div><div> q= 1.82331239 1.05268990 0.25736296</div><div> q= 0.00000000 2.10537980 -0.25736296</div><div> q= 0.00000000 -2.10537980 0.25736296</div><div> reading force constants from file bite.dyn12</div><div> nqs= 6</div><div> q= 1.21554160 -1.40358654 -0.17157531</div><div> q= 1.82331239 -0.35089663 -0.17157531</div><div> q= -1.82331239 -0.35089663 -0.17157531</div><div> q= -1.21554160 -1.40358654 -0.17157531</div><div> q= 0.60777080 1.75448317 -0.17157531</div><div> q= -0.60777080 1.75448317 -0.17157531</div><div> reading force constants from file bite.dyn13</div><div> nqs= 1</div><div> q= 0.00000000 0.00000000 -0.51472592</div><div><br></div><div> q-space grid ok, #points = 64</div><div><br></div><div> fft-check warning: sum of imaginary terms = .1440955E-09</div><div> </div><div> Q2R : 0.06s CPU 0.32s WALL</div><div><br></div><div> </div><div> This run was terminated on: 0:55:16 24Nov2012 </div><div><br></div><div>=------------------------------------------------------------------------------=</div><div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div></div><div><br></div> </div></body>
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