<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>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         4<br>     from phq_setup : error #         1<br>     third order derivatives not implemented with GGA<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>Error message for ZnO</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>     from phq_readin : error #         1<br>     no elec. field with metals<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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>________________________________________________________________________________________</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>