[Pw_forum] Raman
Mofrad, Amir Mehdi (MU-Student)
amzf5 at mail.missouri.edu
Wed Dec 9 16:51:20 CET 2015
Thank you all everyone for your responses.
Amir M. Mofrad
University of Missouri
________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Wednesday, December 9, 2015 7:10 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Raman
Dear Amir
AFAIK Raman intensities can be calculated at the LDA level of theory only. You are using meta-GGA....
HTH
Giuseppe
On Tuesday, December 08, 2015 11:25:05 PM Mofrad, Amir Mehdi wrote:
> 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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