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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
