My input file ph.x is also given below. phonons of water-tos dark &inputph amass(1)=101.07 ! ru amass(2)=32.065 ! s amass(3)=15.999 ! o amass(4)=14.007 ! n amass(5)=12.011 ! c amass(6)=1.008 ! h outdir='./out/q#' tr2_ph=1.0d-12, prefix='h2o_tosylate_dark_ph' epsil=.false. recover=.true. start_q=#q last_q=#q ldisp=.true. nq1=2, nq2=2, nq3=2 /
I have used a 2x2x2 mesh for both the k-points in pw.x and q-points in ph.x. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
