<div dir="ltr"><div>Raman intensities require polarisation tensor derivatives, which are formally the third-order properties (mixed (2,1) derivatives wrt E and R), and program responded: Â Â  "third order derivatives not implemented with GGA".<br><br></div>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.<br><div><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jan 10, 2018 at 9:25 PM, 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 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?</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>Jibiao Li</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,                 <wbr>  <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 <br><br></div><br>______________________________<wbr>_________________<br>
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