Hello!
I am trying to get Raman spectra for some molecules using Quantum Espresso. I am able to run scf calculations successfully. But got stuck after that. My input and output file for ph.x is attached herewith. Can anyone please tell me what needs to be done in order to run ph.x calculation successfully.
Thanks in advance.
Kamaraj Manokaran
Hi,
I think you did your scf.in with K_POINTS gamma . Try K_POINTS automatic in scf.in.
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Mohammad Saeed Bahramy
nq1, nq2 and nq3 input parameters are missing in your ph.in file. If you just want to calculate the phonon modes at Gamma point (i.e. q=0), you then need to set nq1=1,
nq2=1,
nq3=1,
otherwise, as a general rule, you must choose a k-mesh in your scf file that is divisible by your q-mesh in ph.in file.
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