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<p>Dear Quantum Espresso users and developers, <br>
</p>
<p><br>
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:<br>
</p>
<p><br>
</p>
<p><font color="#FF0000">error: task # 0<br>
from phq_setup : error # 1<br>
third order derivatives not implemented with GGA</font><br>
<br>
</p>
<p>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. <br>
</p>
<p><br>
</p>
<p><b>SCF INPUT: <br>
</b></p>
<p><b></b> <font color="#006fc9">&CONTROL<br>
calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br>
wf_collect = .true. ,<br>
outdir = './scratch' ,<br>
wfcdir = './scratch' ,<br>
pseudo_dir = '/global/espresso/pseudo' ,<br>
prefix = 'SOD' ,<br>
verbosity = 'high' ,<br>
etot_conv_thr = 1e-5 ,<br>
forc_conv_thr = 1e-4 ,<br>
nstep = 50 ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 36,<br>
ntyp = 2,<br>
ecutwfc = 50 ,<br>
ecutrho = 200 ,<br>
<br>
/<br>
<br>
&ELECTRONS<br>
electron_maxstep = 100,<br>
conv_thr = 3e-8 ,<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.7 ,<br>
diagonalization = 'david' ,<br>
<br>
/<br>
CELL_PARAMETERS bohr<br>
16.720296750 0.000000000 0.000000000<br>
0.000000000 16.720296750 0.000000000<br>
0.000000000 0.000000000 16.720296750<br>
ATOMIC_SPECIES<br>
Si 28.08600 Si.tpss-mt.UPF<br>
O 15.99940 O.tpss-mt.UPF<br>
ATOMIC_POSITIONS angstrom</font><br>
<font color="#006fc9"> Si 2.211434087 0.000000000 4.424000000<br>
Si 6.636565913 0.000000000 4.424000000<br>
Si 4.424000000 2.211434087 0.000000000<br>
Si 4.424000000 6.636565913 0.000000000<br>
Si 0.000000000 4.424000000 2.211434087<br>
Si 0.000000000 4.424000000 6.636565913<br>
Si 2.211424138 4.424000000 -0.000000000<br>
Si 6.636575862 4.424000000 -0.000000000<br>
Si 0.000000000 2.211424138 4.424000000<br>
Si 0.000000000 6.636575862 4.424000000<br>
Si 4.424000000 0.000000000 2.211424138<br>
Si 4.424000000 0.000000000 6.636575862<br>
O 1.287284142 4.077513340 1.287298380<br>
O 7.560715858 4.770486660 1.287298380<br>
O 7.560715858 4.077513340 7.560701620<br>
O 1.287284142 4.770486660 7.560701620<br>
O 1.287298380 1.287284142 4.077513340<br>
O 1.287298380 7.560715858 4.770486660<br>
O 7.560701620 7.560715858 4.077513340<br>
O 7.560701620 1.287284142 4.770486660<br>
O 4.077513340 1.287298380 1.287284142<br>
O 4.770486660 1.287298380 7.560715858<br>
O 4.077513340 7.560701620 7.560715858<br>
O 4.770486660 7.560701620 1.287284142<br>
O 8.506650498 5.713870775 5.713853509<br>
O 0.341349502 3.134129225 5.713853509<br>
O 8.506650498 3.134129225 3.134146491<br>
O 0.341349502 5.713870775 3.134146491<br>
O 5.713870775 5.713853509 8.506650498<br>
O 3.134129225 5.713853509 0.341349502<br>
O 3.134129225 3.134146491 8.506650498<br>
O 5.713870775 3.134146491 0.341349502<br>
O 5.713853509 8.506650498 5.713870775<br>
O 5.713853509 0.341349502 3.134129225<br>
O 3.134146491 8.506650498 3.134129225<br>
O 3.134146491 0.341349502 5.713870775<br>
K_POINTS automatic<br>
4 4 4 1 1 1</font><br>
<br>
</p>
<p><b>Phonon Input File</b></p>
<p><b><br>
</b></p>
<p><b></b><font color="#006fc9">phonons of Sodalite at Gamma<br>
&inputph<br>
tr2_ph = 1e-14,<br>
prefix = 'SOD',<br>
amass(1) = 28.08600,<br>
amass(2) = 15.9940,<br>
outdir = './scratch/',<br>
fildyn = 'SOD.dyn',<br>
recover = .false.,<br>
epsil = .true.,<br>
lraman = .true.,<br>
trans = .true.,<br>
max_seconds = 350000<br>
/<br>
0.0 0.0 0.0</font><br>
<br>
</p>
<p>Best regards, <br>
</p>
<p><br>
</p>
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<p>Amir M. Mofrad<span> <br>
</span></p>
<p>University of Missouri<br>
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