I replied before to address the first error. The second error is triggered because at the chosen level of theory ZnO turned out to be a metal. A dielectric function for metals is negative and conductance electrons screen external electric field completely -- no Raman intensities.
For better understanding of the theory I would recommend to consult with Chapter 5.4.2.2 of the book " Quantum Theory of the Solid State: An Introduction" by Lev Kantorovich (2004 Springer Science+Business Media Dordrecht Originally published by Kluwer Academic Publishers in 2004), ISBN 978-1-4020-2153-4, DOI 10.1007/978-1-4020-2154-1 On Thu, Jan 11, 2018 at 1:48 AM, jibiaoli <[email protected]> wrote: > Dear All, > > I am using NCPP available online to calculate Raman spectra for ZnS and > ZnO, but the two different errors appeared respectively for the two > crystals. Are they highly dependent on crystal structure? How should I > modify the inputs and make them working ? Can anyone provide me a working > example for Raman spectra? > > Error message for ZnS > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 4 > from phq_setup : error # 1 > third order derivatives not implemented with GGA > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Error message for ZnO > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from phq_readin : error # 1 > no elec. field with metals > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > 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 > ____________________________________________________________ > ____________________________ > Normal modes for Wurtzite > &inputph > tr2_ph=1.0d-14, > prefix='ZNO', > outdir='./', > amass(1)=65.409, > amass(2)=15.999, > epsil=.true., > lraman=.true. > trans=.true., > asr=.true. > fildyn='dmat.zno' > / > 0.0 0.0 0.0 > > &CONTROL > calculation = "scf", > prefix = "ZNO", > pseudo_dir = "/home/bmllzr/codes/pseudo/", > outdir = "./", > / > &SYSTEM > ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2, > occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02, > ecutwfc =80.0, !better 140 > / > &ELECTRONS > mixing_mode='plain' > mixing_beta = 0.5, > startingwfc='random', > conv_thr = 1.0d-8 > / > CELL_PARAMETERS alat > 1.55820896 0.00000000 0.00000000 > 0.00000000 0.86602540 -0.50000000 > 0.00000000 0.00000000 1.00000000 > ATOMIC_SPECIES > Zn 65.409 Zn.pbe-d-hgh.UPF > O 15.999 O.pbe-hgh.UPF > ATOMIC_POSITIONS (alat) > Zn 2.010975287 0.487933254 -0.051360548 > Zn 1.234717421 0.199473387 0.448322227 > O 1.051679030 0.488287222 -0.051814333 > O 1.830251369 0.199830262 0.448810714 > K_POINTS (automatic) > 2 2 2 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 *******************************************************
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
