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 ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum