Dear Prof.Kumar,
Sure, I do not need to run scf again.
However, is it possible to calculate this Raman tensor only?
I saw in the PHonon developer manual:
3) In a recover run check what is already available on the .xml files and sets
the appropriate done flags to .TRUE.
4.9) Compute Raman tensor and SD
Sincerely,
National Yang Ming Chiao Tung University
HY Lu
在 2023年10月30日 星期一 下午05:12:18 [GMT+8]， Ramesh Kumar
Kamadurai<[email protected]> 寫道：
Yes you can start phonon calculation with different sets of parameters using
the same *wfc file. It is not necessary to redo scf calculation. But
recover=.true (Phonon recovery) option may not be possible for this case
because you intend to change the parameter for your new calculation. Hope this
helps.
Best regards,
K. Ramesh Kumar
Assistant Professor
Gandhi Institute of Technology and Management,
Phone: +91 9895637981, +1 6782419790
Email: [email protected] [email protected]
On Mon, Oct 30, 2023 at 12:14 PM [email protected]
<[email protected]> wrote:
Dear users:
I am going to calculate do phonon calculation and Raman spectra calculation of
my perovskite(only at Gamma point),
My procedure is like this: doint: vc-relax & scf→phonon calculation→dynmat
#phononphonon calculation for diamondg(Only gamma pt). !use QEsub_ph (ph.x)
(rather than pw.x)&inputph outdir="output" prefix = ' perovskite', tr2_ph =
1.0d-14 !Threshold for self-consistency ldisp = .false asr =
.true zue = .true epsil = .true trans = .true fildyn = '
perovskite.dyn' start_q = 1 last_q = 1 "lraman = .true." recover = .true
!start from old/0 0 0 !gamma pt
I made a mistake without adding "lraman = .true.", so I got dynmat.out with
only IR but without Raman activities.
Is it possible to calculater lraman (Raman) without calculating the repentation
Self-consistent Calculation again, it is a lot of cost.
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 21284.5 secs av.it.: 5.0 thresh=
1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.481E-09
iter # 2 total cpu time : 21666.4 secs av.it.: 17.0 thresh=
8.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-08
iter # 3 total cpu time : 22023.4 secs av.it.: 16.0 thresh=
1.033E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.855E-10
iter # 4 total cpu time : 22379.9 secs av.it.: 16.0 thresh=
1.963E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-11
iter # 5 total cpu time : 22749.5 secs av.it.: 16.9 thresh=
3.950E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-12
iter # 6 total cpu time : 23124.2 secs av.it.: 17.0 thresh=
1.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.771E-13
iter # 7 total cpu time : 23504.1 secs av.it.: 17.0 thresh=
4.208E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-14
iter # 8 total cpu time : 23890.4 secs av.it.: 17.9 thresh=
1.704E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-14
iter # 9 total cpu time : 24267.0 secs av.it.: 17.0 thresh=
1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.001E-15
End of self-consistent calculation
Convergence has been achieved
Sincerely,
National Yang Ming Chiao Tung University
HY Lu
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_______________________________________________
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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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
