Dear Paolo,
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
- 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.gianno...@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/
--
This message and its contents, including attachments are intended solely
for the original recipient. If you are not the intended recipient or have
received this message in error, please notify me immediately and delete
this message from your computer system. Any unauthorized use or
distribution is prohibited. Please consider the environment before printing
this email.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
