[Pw_forum] Raman spectra calculatio using QE

[GAO Zhe]

If you are using K_POINTS gamma in scf but still wanna use ph.x for further calculaiton, why not try changing K_POINTS gamma to:
K_POINTS
1
0.0  0.0  0.0
Or, you can using phcg.x as the follower of K_POINTS gamma case.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-10-27 04:36:00,wumindt2 <wumindt2 at zju.edu.cn> wrote:
Dear All,

Is there anyone have done Raman spectra using QE?
I tried to run the SiH4 example which could be downloaded from the QE website.
The process i did is very simple, after scf calculation using the defalt sih4.scf.in file, i ran
the sih4.nm.in file using ph.x.
But i got an error as " cannot start from pw.x data file using Gamma-point tricks".

So what's wrong with my calculation?
Thanks for any help!

Best regards,

Min WU

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