Raman intensities require polarisation tensor derivatives, which are formally the third-order properties (mixed (2,1) derivatives wrt E and R), and program responded: "third order derivatives not implemented with GGA".
Minimally, you can enforce LDA calculations instead of an inferred from PP files PBE (of GGA type), but this is generally not recommended. More systematic approach is to use LDA-PPs, but you may not be satisfied by LDA anyway. On Wed, Jan 10, 2018 at 9:25 PM, jibiaoli <[email protected]> wrote: > Dear All, > > I am new to Raman calcualtions and need your help. By using NCPP available > online, I try to calculate Raman spectra for ZnS, but the following error > appeared. Is it possible to modify the input to get the Raman spectra? How? > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 4 > from phq_setup : error # 1 > third order derivatives not implemented with GGA > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Jibiao Li > Yangtze Normal University, China > > phonon calculation for ZnS > & inputph > tr2_ph=1.0d-12, > prefix='ZnS', > outdir='./', > amass(1)=32.066, > amass(2)=65.409, > epsil=.true., > lraman=.true., > trans=.true., > fildyn='ZnS_IR.dynG', > fildrho='ZnS_IR.drho', > / > 0.0 0.0 0.0 > > &CONTROL > calculation = 'scf', > prefix = 'ZnS', > restart_mode = 'from_scratch' , > outdir = './' , > pseudo_dir = "/home/bmllzr/codes/pseudo/", > etot_conv_thr = 1.0d-5 , > forc_conv_thr = 1.0d-4 , > tstress = .true. , > tprnfor = .true. , > nstep = 100 , > / > &SYSTEM > ibrav = 4, > celldm(1) = 7.1928551712, > celldm(3) = 1.6400783135, > nat=4, > ntyp=2, > ecutwfc=80, > / > &ELECTRONS > conv_thr = 1.D-12, > / > ATOMIC_SPECIES > S 32.066 S.pbe-hgh.UPF > Zn 65.409 Zn.pbe-d-hgh.UPF > ATOMIC_POSITIONS crystal > S 0.333333333 0.666666667 0.374653315 > S -0.333333333 -0.666666667 0.874653315 > Zn 0.333333333 0.666666667 0.000346685 > Zn -0.333333333 -0.666666667 0.500346685 > K_POINTS automatic > 6 6 6 0 0 0 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html *******************************************************
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