<div dir="ltr"><div>Dear Paolo,</div><div><br></div><div>Input is the same as described in the 1st message - see .../PHonon/example12 (qe-6.7) <br></div><div>- exactly the same<br></div><div>- modified for SiH4 put
the middle of the ibrav = 1 with A = 20.0</div><div>- with lraman = .True.,
deltatau = 0.01. <br></div><div><br></div><div><br></div><div><br></div><div>First one terminates okay, but results do not look nice, and the same (as in other 2 cases) erroe appears:</div><div><br></div><div>" *** Starting Conjugate Gradient minimization ***<br> *** Conjugate Gradient minimization not converged after 50 iterations<br> residual norm |Ax-b|^2 : 0.2455E+00<br> *** pol. # 1 : 50 iterations<br> *** Conjugate Gradient minimization not converged after 50 iterations<br> residual norm |Ax-b|^2 : 0.2697E+00<br> *** pol. # 2 : 50 iterations<br> *** Conjugate Gradient minimization not converged after 50 iterations<br> residual norm |Ax-b|^2 : 0.2214E-01<br> *** pol. # 3 : 50 iterations<br><br>ATOMIC_POSITIONS<br>Si 0.0000000000 0.0000000000 0.0000000000<br>H 0.1285307440 0.1285307440 0.1285307440<br>H -0.1285307440 -0.1285307440 0.1285307440<br>H -0.1285307440 0.1285307440 -0.1285307440<br>H 0.1285307440 -0.1285307440 -0.1285307440<br><br><br><br> dielectric constant polarizability (A^3)<br> 22.258419 -0.015166 -0.013281 0.133927E+02 -0.772596E-01 -0.676541E-01<br> -0.021430 22.246210 -0.039084 -0.109170E+00 0.133917E+02 -0.199103E+00<br> 0.026548 0.038463 22.274244 0.135239E+00 0.195939E+00 0.133939E+02<br><br> z*( 1) -4.3411 -0.0029 -0.1075<br> -0.0073 -4.3485 0.1224<br> 0.0366 -0.0246 -4.2874<br><br> z*( 2) 0.8033 -0.4537 -0.4544<br> -0.4581 0.7774 -0.4578<br> -0.4751 -0.4780 0.8034<br><br> z*( 3) 0.8033 -0.4537 0.4544<br> -0.4581 0.7774 0.4578<br> 0.4751 0.4780 0.8034<br><br> z*( 4) 0.8033 0.4537 -0.4544<br> 0.4581 0.7774 0.4578<br> -0.4751 0.4780 0.8034<br><br> z*( 5) 0.8033 0.4537 0.4544<br> 0.4581 0.7774 -0.4578<br> 0.4751 -0.4780 0.8034<br><br> *** Starting Conjugate Gradient minimization ***<br> d2ion: alpha = 0.50<br> *** mode # 1 : using asr<br> *** mode # 2 : using asr<br> *** mode # 3 : using asr<br> *** Conjugate Gradient minimization not converged after 50 iterations<br> residual norm |Ax-b|^2 : 0.3928E-03<br> *** mode # 4 : 50 iterations<br> *** Conjugate Gradient minimization not converged after 50 iterations<br> residual norm |Ax-b|^2 : 0.3821E-03<br> *** mode # 5 : 50 iterations<br> *** Conjugate Gradient minimization not converged after 50 iterations<br> residual norm |Ax-b|^2 : 0.3925E-03<br> *** mode # 6 : 50 iterations<br> *** mode # 7 : using symmetry<br> *** mode # 8 : using symmetry<br> *** mode # 9 : using symmetry<br> *** mode # 10 : using symmetry<br> *** mode # 11 : using symmetry<br> *** mode # 12 : using symmetry<br> *** mode # 13 : using symmetry<br> *** mode # 14 : using symmetry<br> *** mode # 15 : using symmetry<br> Symmetry violation sum_ij |D_ij-D_ji| : 3.158358<br> ASR violation sum_i |D_ij| : 2.908104<br> diagonalizing the dynamical matrix ...<br><br><br> **************************************************************************<br> omega( 1) =-41.789471 [THz] =*********** [cm-1]<br> omega( 2) =-41.747411 [THz] =*********** [cm-1]<br> omega( 3) =-41.067104 [THz] =*********** [cm-1]<br> omega( 4) =-41.026620 [THz] =*********** [cm-1]<br> omega( 5) =-40.999019 [THz] =*********** [cm-1]<br> omega( 6) =-40.464473 [THz] =*********** [cm-1]<br> omega( 7) =-40.425285 [THz] =*********** [cm-1]<br> omega( 8) =-40.404738 [THz] =*********** [cm-1]<br> omega( 9) = -0.002473 [THz] = -0.082484 [cm-1]<br> omega( 10) = -0.000001 [THz] = -0.000021 [cm-1]<br> omega( 11) = 0.006516 [THz] = 0.217342 [cm-1]<br> omega( 12) = 44.041877 [THz] =1469.078889 [cm-1]<br> omega( 13) = 44.042544 [THz] =1469.101146 [cm-1]<br> omega( 14) = 44.051925 [THz] =1469.414038 [cm-1]<br> omega( 15) = 46.311307 [THz] =1544.778927 [cm-1]<br>"<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 13, 2022 at 8:29 PM Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">On 13/06/2022 15:47, Aleksandra Oranskaia wrote:<br>
<br>
> I found out that even without Raman cross sections, phcg gives some <br>
> troubles with CG minimization [...] > *** Conjugate Gradient minimization not converged after 50 <br>
iterations<br>
<br>
hard to say anything sensible, with so little information available<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>Best wishes,</div><div>Alex (<span style="border-collapse:separate;line-height:normal;text-indent:0px;border-spacing:0px"><span>she/her/hers),</span></span></div><div>phd candidate in chemical sciences<br>'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)<br><a href="https://cpms.kaust.edu.sa/" target="_blank">https://cpms.kaust.edu.sa/</a></div></div></div>
<br>
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