Dear All, I have met the problem in the calculation of the density of states with the tetrahedron method, when the spin-orbit effect is included.
1. SCF calculation a) smearing + spin-orbit -> OK b) tetrahedra + no spin-orbit -> OK c) tetrahedra + spin-orbit -> error:"charge is wrong: smearing is needed" occupations = 'tetrahedra', lspinorb = .true. noncolin = .true. 2. NSCF calculation Say, I do the SCF calculation with the smearing technique, and spin-orbit is .true.. At this point everything is fine. Then I do the NSCF calculation with the tetrahedron method and spin-orbit is .true.. Here comes the problem. SCF: occupations = 'smearing', lspinorb = .true., noncolin = .true. NSCF: occupations = 'tetrahedra', lspinorb = .true., noncolin = .true. running the scf calculation... done running the nscf calculation...*** Process received signal *** Signal: Segmentation fault (11) Signal code: (128) Failing at address: (nil) /lib64/libpthread.so.0 [0x3120e0e4c0] /usr/local/lib/libopen-pal.so.0(_int_free+0x5e) [0x2b394aa66f9e] /usr/local/lib/libopen-pal.so.0(free+0xbd) [0x2b394aa674cd] ... Some details: * espresso version 4.1 * the PP was generated with the atomic code (fully relativistic case) * parallel run I will be thankful for any comments/suggestions concerning this problem! Best regards, Iurii Timrov Iurii TIMROV Doctorant (PhD student) Laboratoire des Solides Irradies Ecole Polytechnique F-91128 Palaiseau +33 1 69 33 45 08 timrov at theory.polytechnique.fr
