# test inputfile for ujdet. computes U in cells containing 2 16 and 128 atoms

    ndtset      4
       nat      2
    nspden      1
  macro_uj      1
  diemix        1 # mixing parameter used in the underlying calculation
 pawujga      0.1

# dn0_1_da_1  0.1   7.4693852  ! 1 1 # reference occupation numbers from pwscf
# dn0_2_da_1  0.1   7.6097007  ! 1 2
# dn_1_da_1  0.1   7.5226775   ! 2 1
# dn_2_da_1  0.1   7.5603069   ! 2 2
# dn0_1_da_1  -0.1   7.6207971 ! 3 1
# dn0_2_da_1  -0.1   7.4814838 ! 3 2
# dn_1_da_1  -0.1   7.5680652  ! 4 1
# dn_2_da_1  -0.1   7.5308656  ! 4 2

       vsh1   0.1 0 eV
       vsh2   0.1 0 eV
       vsh3   -0.1 0 eV
       vsh4   -0.1 0 eV
       occ1   7.4693852 7.6097007
       occ2   7.5226775 7.5603069
       occ3   7.6207971 7.4814838
       occ4   7.5680652 7.5308656
      xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
    rprimd    10.d0 0.d0 0.d0
              0.d0 10.d0 0.d0
              0.d0 0.d0 10.d0

  scdim 3 3 3
  pawprtvol      3
  pawujopt 1

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = ujdet
#%% [files]
#%% files_to_test = t41.out, tolnlines=0, tolabs=0.0, tolrel=0.0, fld_options=-medium
#%% [shell]
#%% pre_commands = iw_cp t41.in ujdet.in
#%% post_commands = ww_mv ujdet.out t41.out
#%% [paral_info]
#%% max_nprocs = 32
#%% [extra_info]
#%% keywords = FAILS_IFMPI
#%% authors = D.J. Adams
#%% description = Compute U in cells containing 2, 16 and 128 atoms.
#%%   Cannot be executed in parallel, random errors
#%%     At line 111 of file ujdet.F90 (unit = 7, file = ...)
#%%     Fortran runtime error: File 'ujdet.out' already exists
#%%<END TEST_INFO>