Dear all, Sorry to bother you again. I want to calculate band structure under electric field. After set dipfield=.true. and other settings remain unchanged, self-consistent calculation has trouble to converge. In each self-consistent calculation step, there are several "c_bands: * eigenvalues not converged" warning messages. And, after several self-consistent steps, usually 3 steps, program stops with error message: "too many eigenvalues not converged". Could you give me some advice about this error? Where may be the error in my input file? number of k-points ? My input file for pw.x is like this:
&control calculation = 'relax', nstep=200, tprnfor = .TRUE., tefield = .TRUE., dipfield = .TRUE., prefix = 'relax', pseudo_dir = '/home/ypwang/espresso/pseudo/', outdir = './out', / &system ibrav = 6, celldm(1) = 7.35, celldm(3) = 8, nat = 20, ntyp = 5, ecutwfc = 40.0, ecutrho = 480, occupations = 'smearing', degauss = 0.005, smearing = 'mv', edir =3, emaxpos = 0.9, eopreg = 0.1, eamp = 0.00 / &electrons diagonalization = 'cg' mixing_mode = 'local-TF' mixing_beta = 0.3 conv_thr = 1.0d-8 / &IONS bfgs_ndim = 7 / ATOMIC_SPECIES ... K_POINTS automatic 4 4 2 1 1 1 Thanks in advance! 2009-10-12 shypirate -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091012/262a83aa/attachment-0001.htm
