[Pw_forum] DOS: tetrahedron method + spin-orbit coupling

[Iurii TIMROV]

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