[Wien] LSDA+U

[Ashok Kumar Verma]

Dear wien users,
                 Here  I am posting one question regarding the LSDA+U
calculation for the calculation of an elemetal solid which has Fcc lattice
structure.
I took the same lattice constant and valence electronic configuration as
5f(5),7s(2).Choose the U and J parameter as given in some the published
work.
(1)QUESTIOn number-1,
                Is it absulately  necessary to change the
spin-unpolarised structure file inthe case of SPIN-POLARISED calculation as suggested by the
initso_lapw program ?
               But I did the SPIN_POLARISED+SO calculation taking the the
Fcc structre.Whther my approach is right ?
(2)Now i introduced the Hubb U in the calculation ie, LSDA+U calculation,
but it failed when i run the subprogram,
./x lapwdm -so -c -up

When I tried to figure out the cause of the crash of this program, I
find out that the one of the subprogarm in SRC_lapwdm subdirectory, call
sym.f is giving problem.AS one STOP condition is given if some condition
is satisfied
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
  if (1.-abs(det(i)).gt.1.0d-2)then
  write(6,*)???????????????????
  STOP
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
  Here loop is over the number of symmetry operations.For i=2 ,in my case,
the ./x lapwdm -so -c -up crashed.

Thanking in Advance
ASHOK KUMAR VERMA