[Pw_forum] cp.x and the autocorrelation function of dipoles

Christoph Wolf(신소재공학과) chwolf at postech.ac.kr
Tue Aug 8 09:25:25 CEST 2017

Dear all

I am currently trying to calculate the IR spectrum by taking the FFT of the Autocorrelation function obtained from a CPMD run in cp.x (QE 6.1).

I recently stumbled across a post by Giuseppe Mattioli (http://qe-forge.org/pipermail/pw_forum/2015-July/107471.html) indicating that applying the MP correction would allow to calculate the FFT of the AC of the dipole; hence my attempt. I obtain (for CO2 centered inside a large empty box):

charge density inside the Wigner-Seitz cell:   16.00000000

     reference position (R0):        12.57468453   15.78158723   13.05433235 bohr

     Dipole moments (with respect to x0):

     Elect    0.2108   -0.3623    0.1151 au,      0.5358   -0.9209    0.2925 Debye

     Ionic    0.0000    0.0000    0.0000 au,      0.0000    0.0000    0.0000 Debye

     Total    0.2108   -0.3623    0.1151 au,      0.5358   -0.9209    0.2925 Debye

     Electrons quadrupole moment       -139.68377611 a.u.

          Ions quadrupole moment        101.51494350 a.u.

         Total quadrupole moment        -38.16883261 a.u.

     *********    MAKOV-PAYNE CORRECTION    *********

     Makov-Payne correction     0.00000000 a.u. =  0.000 eV (1st order, 1/a0)

                                0.00001738 a.u. =  0.000 eV (2nd order, 1/a0^3)

                                0.00001738 a.u. =  0.000 eV (total)

     corrected Total energy =   -37.17673195 a.u.

Now a LAMMPS script (http://lammps.sandia.gov/threads/msg63251.html) tells me that I am supposed to do the following:

calculate the autocorrelation function of the net dipole moment. Compute the Fourier transform of the autocorrelation function to get the spectrum.

Now I wonder which quantity to "autocorrelate". Is it


Any help is greatly appreciated, especially I wonder if cppp.x is of any help to me on my journey! Input is below (for the ion dynamics)



Christoph Wolf, Seoul National University, Dept. of Materials Science and Engineering

    calculation = 'cp'
    title='CO2  MD'
    pseudo_dir = '/home/chris/quantum_espresso/pseudo/',
    nstep=8000, iprint=10, isave=10,
    ndr=50, ndw=51
  ibrav = 1
  A=15 !relaxed cell value! 5.91 A
  nat = 3
  ntyp = 2
  ecutwfc =80.0
        electron_dynamics = 'verlet'
        ion_dynamics = 'verlet'
 C 12.0107 C_ONCV_PBE-Chris.UPF
 O 15.999 O_ONCV_PBE-Chris.UPF
 C   7.19147   7.73724   7.21980
 O   6.24948   7.68725   5.68537
 O   6.69993   9.42553   7.92219

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