Hi Dr. Dmitry Korotin Unfortunately, the same error still occurs using your input file....I used the 5.0.99 version (also tried 5.0.3 and SVN versions) and the NiO example runs all well.
One more question: why choose the energy window from -17.5 to -6.45 eV? The related files are attached. *Wayne, Yan* *Division of Physics and Applied Physics* *School of Physical and Mathematical Sciences* *Nanyang Technological University, Singapore* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140507/3626d9aa/attachment.html -------------- next part -------------- &control calculation='nscf' pseudo_dir = './', outdir='./' prefix='graphene' wf_collect=.true. / &SYSTEM ibrav = 4, celldm(1) = 4.608737, celldm(3) = 4.536666, nat = 2, ntyp = 1, ecutwfc = 60.D0 , nbnd=8, noinv=.true. nosym=.true., / &electrons / ATOMIC_SPECIES C 12.01078 C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.000000000 0.000000000 0.000000000 C 0.333333333 -0.333333333 0.000000000 K_POINTS automatic 24 24 1 0 0 0 -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.scf Type: application/octet-stream Size: 694 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140507/3626d9aa/attachment.obj -------------- next part -------------- &inputpp prefix='graphene' outdir='./' nwan =2 plot_bands=.true. use_energy_int = .true. / WANNIER_AC Wannier# 1 -17.5 -6.45 atom 1 p 3 1.0 Wannier# 2 -17.5 -6.45 atom 2 p 3 1.0 / -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.out Type: application/octet-stream Size: 1939 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140507/3626d9aa/attachment-0001.obj
