Dear Pwscf users,<br>I am doing phonon calculation of LaMnO3 at gamma point, using the nrapp option. The input file is shown below. <br><br><b style="color: rgb(255, 0, 0);">phonons of LaMnO3-pero<br> &inputph<br>! recover=.true.,<br>
tr2_ph=1.0d-12,<br> alpha_mix(1)= 0.6,<br> prefix='lamno3',<br>! epsil=.true.,<br>! ldisp=.true.,<br>! nq1=2, nq2=2, nq3=2<br>! iq1=6, iq2=6, iq3=6<br> lnscf= .true.,<br> nrapp=3,<br> amass(1)= 138.9055,<br>
amass(2)=54.938049,<br> amass(3)=15.9994,<br> outdir = './OUT',<br> fildyn='LaMnO3.dyn2',<br> /<br>0.000000000 0.000000000 0.000000000<br>1 2 3</b><br><br><br>The calculation is finished with the following lines<br>
<br> <b style="color: rgb(255, 0, 0);"> End of self-consistent calculation<br> Convergence has been achieved<br> Stopping because representation 4 is not done</b><br clear="all"><br>But in LaMnO3.dyn2 or in the output file, no where it is giving me frequencies.<br>
So can anybody tell me how to get the frequencies of only first three modes, rather than calculating all 60 modes?<br>What I have to modify in my input file?<br><br>Thanks<br>-- <br>Bipul Rakshit<br>Research Fellow,<br>S N Bose Centre for Basic Sciences,<br>
Salt Lake,<br>Kolkata 700 098<br>India<br>