Dear all I am doing the phonon calculation now. There's a waring message in output file when I was runing the q2r.x.
fft-check warning: sum of imaginary terms = .1207107E-07 And when I ran matdyn.x, the other error appeared: Message from routine matdyn: Z* not found in file AuC444.fc, TO-LO splitting at q=0 will be absent! A direction for q was not specified:TO-LO splitting will be absent Message from routine matdyn: Z* not found in file AuC444.fc, TO-LO splitting at q=0 will be absent! A direction for q was not specified:TO-LO splitting will be absent Although I still can get the xxx.freq to plot phonon dispersion, but the result was not great. I would like to ask that wether those warning and error are important or not? How could I improve that? (scf.in) &control calculation ='scf' restart_mode ='from_scratch' pseudo_dir ='/lustre/lwork/dyyang/bin/espresso-4.0.3/pseudo/' outdir ='./' prefix ='AuC' / &system ibrav =4 celldm(1)= 4.65217057370607 celldm(3)= 6.0000 nat = 4 , ntyp = 1 , ecutwfc = 60.0, ecutrho = 600.0, nosym=.FALSE. occupations ='smearing', smearing = "fd" degauss= 0.01 / &electrons conv_thr = 1.0d-12 electron_maxstep = 100 / &IONS ion_dynamics = 'bfgs', / &CELL cell_dynamics='bfgs', / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {crystal} C 0.000000000 1.000000000 -0.109494500 C 0.333333333 0.666666667 -0.109385116 C 0.666666667 -0.666666667 0.468858184 C 0.333333333 0.666666667 0.468747968 K_POINTS automatic 6 6 4 0 0 0 (ph.in) phonons of AuC &inputph tr2_ph=1.0d-15, ldisp=.true., nq1=8, nq2=8, nq3=1 amass(1)= 12.0107 prefix='AuC', outdir='./' fildyn='AuC.dyn', fildrho='disp.drho' / thanks a lot Best regards, -- Yu-Han Ho Research Assistant Institute of Atomic and Molecular Sciences(IAMS), lab503 No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan Tel: 886-2-2362-0212 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110703/694d2709/attachment.htm