[Pw_forum] Raman

[Mofrad, Amir Mehdi (MU-Student)]

Dear Quantum Espresso users and developers,

Does anyone know that Quantum Espresso is capable of calculating Raman intensities? When I want to do the phonon calculations I get the following error:


error: task #         0
     from phq_setup : error #         1
     third order derivatives not implemented with GGA


According to what is provided on the Quantum Espresso website, Raman calculations work only with NC pseudo-potentials and I tried to use that kind of PP in my scf calculations. Below is my scf and phonon calculations input files. Any help would be thoroughly appreciated on how to get Raman intensities.


SCF INPUT:

 &CONTROL
 calculation = 'scf' ,
 restart_mode = 'from_scratch' ,
 wf_collect = .true. ,
 outdir = './scratch' ,
 wfcdir = './scratch' ,
 pseudo_dir = '/global/espresso/pseudo' ,
 prefix = 'SOD' ,
 verbosity = 'high' ,
 etot_conv_thr = 1e-5 ,
 forc_conv_thr = 1e-4 ,
 nstep = 50 ,
 tstress = .true. ,
 tprnfor = .true. ,

 /

 &SYSTEM
 ibrav = 0,
 nat = 36,
 ntyp = 2,
 ecutwfc = 50 ,
 ecutrho = 200 ,

/

 &ELECTRONS
  electron_maxstep = 100,
  conv_thr = 3e-8 ,
  mixing_mode = 'plain' ,
  mixing_beta = 0.7 ,
  diagonalization = 'david' ,

/
CELL_PARAMETERS bohr
 16.720296750    0.000000000    0.000000000
 0.000000000   16.720296750    0.000000000
 0.000000000    0.000000000   16.720296750
ATOMIC_SPECIES
   Si   28.08600  Si.tpss-mt.UPF
    O   15.99940  O.tpss-mt.UPF
ATOMIC_POSITIONS angstrom
 Si      2.211434087    0.000000000    4.424000000
   Si      6.636565913    0.000000000    4.424000000
   Si      4.424000000    2.211434087    0.000000000
   Si      4.424000000    6.636565913    0.000000000
   Si      0.000000000    4.424000000    2.211434087
   Si      0.000000000    4.424000000    6.636565913
   Si      2.211424138    4.424000000   -0.000000000
   Si      6.636575862    4.424000000   -0.000000000
   Si      0.000000000    2.211424138    4.424000000
   Si      0.000000000    6.636575862    4.424000000
   Si      4.424000000    0.000000000    2.211424138
   Si      4.424000000    0.000000000    6.636575862
    O      1.287284142    4.077513340    1.287298380
    O      7.560715858    4.770486660    1.287298380
    O      7.560715858    4.077513340    7.560701620
    O      1.287284142    4.770486660    7.560701620
    O      1.287298380    1.287284142    4.077513340
    O      1.287298380    7.560715858    4.770486660
    O      7.560701620    7.560715858    4.077513340
    O      7.560701620    1.287284142    4.770486660
    O      4.077513340    1.287298380    1.287284142
    O      4.770486660    1.287298380    7.560715858
    O      4.077513340    7.560701620    7.560715858
    O      4.770486660    7.560701620    1.287284142
    O      8.506650498    5.713870775    5.713853509
    O      0.341349502    3.134129225    5.713853509
    O      8.506650498    3.134129225    3.134146491
    O      0.341349502    5.713870775    3.134146491
    O      5.713870775    5.713853509    8.506650498
    O      3.134129225    5.713853509    0.341349502
    O      3.134129225    3.134146491    8.506650498
    O      5.713870775    3.134146491    0.341349502
    O      5.713853509    8.506650498    5.713870775
    O      5.713853509    0.341349502    3.134129225
    O      3.134146491    8.506650498    3.134129225
    O      3.134146491    0.341349502    5.713870775
K_POINTS automatic
4 4 4   1 1 1


Phonon Input File


phonons of Sodalite at Gamma
&inputph
    tr2_ph            = 1e-14,
    prefix            = 'SOD',
    amass(1)          =  28.08600,
    amass(2)          =  15.9940,
    outdir            = './scratch/',
    fildyn            = 'SOD.dyn',
    recover           = .false.,
    epsil             = .true.,
    lraman            = .true.,
    trans             = .true.,
    max_seconds       = 350000
/
0.0 0.0 0.0


Best regards,


Amir M. Mofrad

University of Missouri
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