<div dir="ltr"><div>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.<br><br></div>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<br>Originally published by Kluwer Academic Publishers in 2004), ISBN 978-1-4020-2153-4, DOI 10.1007/978-1-4020-2154-1<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 11, 2018 at 1:48 AM, jibiaoli <span dir="ltr"><<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Dear All,</div><div><br></div><div>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?  </div><div><br></div><div>Error message for ZnS</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         4<br>     from phq_setup : error #         1<br>     third order derivatives not implemented with GGA<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%</div><div><br></div><div>Error message for ZnO</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>     from phq_readin : error #         1<br>     no elec. field with metals<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%<br></div><div><br></div><div>Jibiao Li</div><div><br></div><div>Yangtze Normal University, China</div><div><br></div><div>phonon calculation for ZnS <br>& inputph   <br>tr2_ph=1.0d-12,   <br>prefix='ZnS',  <br>outdir='./',  <br>amass(1)=32.066,   <br>amass(2)=65.409,     <br>epsil=.true.,   <br>lraman=.true.,   <br>trans=.true.,   <br>fildyn='ZnS_IR.dynG',   <br>fildrho='ZnS_IR.drho', <br>/ <br>0.0 0.0 0.0 <br></div><div><br></div><div>&CONTROL                       <br>calculation = 'scf',<br>prefix = 'ZnS',<br>restart_mode = 'from_scratch' ,                  <br>outdir = './' ,                  <br>pseudo_dir   = "/home/bmllzr/codes/pseudo/",<br>etot_conv_thr = 1.0d-5 ,               <br>forc_conv_thr = 1.0d-4 ,                     <br>tstress = .true. ,                     <br>tprnfor = .true. ,                       <br>nstep = 100 , <br>/ <br>&SYSTEM                       <br>ibrav = 4,                   <br>celldm(1) = 7.1928551712,                   <br>celldm(3) = 1.6400783135,<br>nat=4,<br>ntyp=2,<br>ecutwfc=80,<br>/<br>&ELECTRONS            <br>conv_thr = 1.D-12, <br>/ <br>ATOMIC_SPECIES    <br>S   32.066   S.pbe-hgh.UPF    <br>Zn  65.409   Zn.pbe-d-hgh.UPF <br>ATOMIC_POSITIONS crystal <br>S        0.333333333   0.666666667   0.374653315 <br>S       -0.333333333  -0.666666667   0.874653315 <br>Zn       0.333333333   0.666666667   0.000346685 <br>Zn      -0.333333333  -0.666666667   0.500346685 <br>K_POINTS automatic   <br>6 6 6 0 0 0 </div><div>______________________________<wbr>______________________________<wbr>____________________________</div><div>Normal modes for Wurtzite<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='ZNO',<br>  outdir='./',   <br>  amass(1)=65.409,<br>  amass(2)=15.999,<br>  epsil=.true.,<br>  lraman=.true.<br>  trans=.true.,<br>  asr=.true.<br>  fildyn='dmat.zno'<br> /<br> 0.0 0.0 0.0</div><div><br></div><div>&CONTROL<br>  calculation  = "scf",<br>  prefix       = "ZNO",<br>  pseudo_dir   = "/home/bmllzr/codes/pseudo/",<br>  outdir       = "./",<br>/<br>&SYSTEM<br>  ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,<br>  occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02,<br>  ecutwfc =80.0, !better 140<br>/<br>&ELECTRONS<br>  mixing_mode='plain'<br>  mixing_beta = 0.5,<br>  startingwfc='random',<br>  conv_thr =  1.0d-8<br>/<br>CELL_PARAMETERS alat<br>  1.55820896     0.00000000     0.00000000<br>  0.00000000     0.86602540     -0.50000000<br>  0.00000000     0.00000000     1.00000000<br>ATOMIC_SPECIES<br>  Zn 65.409  Zn.pbe-d-hgh.UPF<br>  O  15.999  O.pbe-hgh.UPF<br>ATOMIC_POSITIONS (alat)<br>Zn       2.010975287   0.487933254  -0.051360548<br>Zn       1.234717421   0.199473387   0.448322227<br>O        1.051679030   0.488287222  -0.051814333<br>O        1.830251369   0.199830262   0.448810714<br>K_POINTS (automatic)<br>2 2 2 0 0 0<br></div><div><br><br></div><br>______________________________<wbr>_________________<br>
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