[QE-users] raman with phcg
Paolo Giannozzi
paolo.giannozzi at uniud.it
Mon Jun 13 23:24:08 CEST 2022
On 13/06/2022 19:56, Aleksandra Oranskaia wrote:
> Input is the same as described in the 1st message - see
> .../PHonon/example12 (qe-6.7)
> - exactly the same
> - modified for SiH4 put the middle of the ibrav = 1 with A = 20.0
please provide the file you used. It is safer than a description.
> - with lraman = .True., deltatau = 0.01.
>
>
>
> First one terminates okay, but results do not look nice, and the same
> (as in other 2 cases) erroe appears:
>
> " *** Starting Conjugate Gradient minimization ***
> *** Conjugate Gradient minimization not converged after 50 iterations
> residual norm |Ax-b|^2 : 0.2455E+00
> *** pol. # 1 : 50 iterations
> *** Conjugate Gradient minimization not converged after 50 iterations
> residual norm |Ax-b|^2 : 0.2697E+00
> *** pol. # 2 : 50 iterations
> *** Conjugate Gradient minimization not converged after 50 iterations
> residual norm |Ax-b|^2 : 0.2214E-01
> *** pol. # 3 : 50 iterations
>
> ATOMIC_POSITIONS
> Si 0.0000000000 0.0000000000 0.0000000000
> H 0.1285307440 0.1285307440 0.1285307440
> H -0.1285307440 -0.1285307440 0.1285307440
> H -0.1285307440 0.1285307440 -0.1285307440
> H 0.1285307440 -0.1285307440 -0.1285307440
>
>
>
> dielectric constant polarizability (A^3)
> 22.258419 -0.015166 -0.013281 0.133927E+02 -0.772596E-01
> -0.676541E-01
> -0.021430 22.246210 -0.039084 -0.109170E+00 0.133917E+02
> -0.199103E+00
> 0.026548 0.038463 22.274244 0.135239E+00 0.195939E+00
> 0.133939E+02
>
> z*( 1) -4.3411 -0.0029 -0.1075
> -0.0073 -4.3485 0.1224
> 0.0366 -0.0246 -4.2874
>
> z*( 2) 0.8033 -0.4537 -0.4544
> -0.4581 0.7774 -0.4578
> -0.4751 -0.4780 0.8034
>
> z*( 3) 0.8033 -0.4537 0.4544
> -0.4581 0.7774 0.4578
> 0.4751 0.4780 0.8034
>
> z*( 4) 0.8033 0.4537 -0.4544
> 0.4581 0.7774 0.4578
> -0.4751 0.4780 0.8034
>
> z*( 5) 0.8033 0.4537 0.4544
> 0.4581 0.7774 -0.4578
> 0.4751 -0.4780 0.8034
>
> *** Starting Conjugate Gradient minimization ***
> d2ion: alpha = 0.50
> *** mode # 1 : using asr
> *** mode # 2 : using asr
> *** mode # 3 : using asr
> *** Conjugate Gradient minimization not converged after 50 iterations
> residual norm |Ax-b|^2 : 0.3928E-03
> *** mode # 4 : 50 iterations
> *** Conjugate Gradient minimization not converged after 50 iterations
> residual norm |Ax-b|^2 : 0.3821E-03
> *** mode # 5 : 50 iterations
> *** Conjugate Gradient minimization not converged after 50 iterations
> residual norm |Ax-b|^2 : 0.3925E-03
> *** mode # 6 : 50 iterations
> *** mode # 7 : using symmetry
> *** mode # 8 : using symmetry
> *** mode # 9 : using symmetry
> *** mode # 10 : using symmetry
> *** mode # 11 : using symmetry
> *** mode # 12 : using symmetry
> *** mode # 13 : using symmetry
> *** mode # 14 : using symmetry
> *** mode # 15 : using symmetry
> Symmetry violation sum_ij |D_ij-D_ji| : 3.158358
> ASR violation sum_i |D_ij| : 2.908104
> diagonalizing the dynamical matrix ...
>
>
> **************************************************************************
> omega( 1) =-41.789471 [THz] =*********** [cm-1]
> omega( 2) =-41.747411 [THz] =*********** [cm-1]
> omega( 3) =-41.067104 [THz] =*********** [cm-1]
> omega( 4) =-41.026620 [THz] =*********** [cm-1]
> omega( 5) =-40.999019 [THz] =*********** [cm-1]
> omega( 6) =-40.464473 [THz] =*********** [cm-1]
> omega( 7) =-40.425285 [THz] =*********** [cm-1]
> omega( 8) =-40.404738 [THz] =*********** [cm-1]
> omega( 9) = -0.002473 [THz] = -0.082484 [cm-1]
> omega( 10) = -0.000001 [THz] = -0.000021 [cm-1]
> omega( 11) = 0.006516 [THz] = 0.217342 [cm-1]
> omega( 12) = 44.041877 [THz] =1469.078889 [cm-1]
> omega( 13) = 44.042544 [THz] =1469.101146 [cm-1]
> omega( 14) = 44.051925 [THz] =1469.414038 [cm-1]
> omega( 15) = 46.311307 [THz] =1544.778927 [cm-1]
> "
>
> On Mon, Jun 13, 2022 at 8:29 PM Paolo Giannozzi
> <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>> wrote:
>
> On 13/06/2022 15:47, Aleksandra Oranskaia wrote:
>
> > I found out that even without Raman cross sections, phcg gives some
> > troubles with CG minimization [...] > *** Conjugate Gradient
> minimization not converged after 50
> iterations
>
> hard to say anything sensible, with so little information available
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> --
> Best wishes,
> Alex (she/her/hers),
> phd candidate in chemical sciences
> 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
> https://cpms.kaust.edu.sa/ <https://cpms.kaust.edu.sa/>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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