#   FCC Al
#   At fixed tsmear (=0.04), check the convergence with respect
#   to the number of k points, for different occopt.
#   Do not treat occopt=6, because of the SCF problems.

 ndtset 9  udtset 3 3

 ngkpt1?  4 4 4      nkpt1? 10
 ngkpt2?  6 6 6      nkpt2? 28
 ngkpt3?  8 8 8      nkpt3? 60

 occopt?1 4
 occopt?2 5
 occopt?3 7

 acell 3*7.60

 ecut 3

 enunit 2
 getwfk -1
 intxc 1
 ixc   1
 kptopt 1
 natom  1 nband 4

 nsym  24
 nstep 8
 ntypat  1
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 nshiftk 4
 shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
 symrel
       1  0  0    0  1  0    0  0  1
       0  1 -1    1  0 -1    0  0 -1
      -1  0  0   -1  0  1   -1  1  0
       0 -1  1    0 -1  0    1 -1  0
      -1  0  1   -1  0  0   -1  1  0
       0 -1  0    0 -1  1    1 -1  0
       0 -1  1    1 -1  0    0 -1  0
       0  1 -1    0  0 -1    1  0 -1
       0  0 -1    1  0 -1    0  1 -1
      -1  1  0   -1  0  1   -1  0  0
       1  0 -1    0  1 -1    0  0 -1
       1 -1  0    0 -1  0    0 -1  1
      -1  0  0   -1  1  0   -1  0  1
       0  1  0    1  0  0    0  0  1
       0  0  1    0  1  0    1  0  0
       1  0  0    0  0  1    0  1  0
       0  0  1    1  0  0    0  1  0
       0  1  0    0  0  1    1  0  0
      -1  0  1   -1  1  0   -1  0  0
       0  0 -1    0  1 -1    1  0 -1
       1  0 -1    0  0 -1    0  1 -1
       1 -1  0    0 -1  1    0 -1  0
       0 -1  0    1 -1  0    0 -1  1
      -1  1  0   -1  0  0   -1  0  1
 tnons   72*0.0d0
 toldfe 1.0d-8
 typat  1
 xred  0.0 0.0 0.0
 znucl 13.0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t46.out  ,tolnlines = 2, tolabs = 2.0e-10, tolrel = 9e-10
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Aluminum in FCC structure.
#%%   At fixed tsmear (=0.04), check the convergence with respect
#%%   to the number of k points, for different occopt.
#%%   The grids that are tested have respectively 10, 28, and 60 k points
#%%   in the IZB (ngkpt values are 4 4 4 4, 6 6 6 4 and 8 8 8 4
#%%   For occopt=4, the total energy (or the enthalpy) 
#%%   is -2.079770 Ha, -2.080534 Ha, -2.080672 Ha ;
#%%   for occopt=5, it is -2.079787 Ha, -2.080563 Ha, -2.080693 Ha ;
#%%   for occopt=7, it is -2.084211 Ha, -2.084861 Ha, -2.084916 Ha.
#%%   The latter values can be corrected by computing the mean of the
#%%   total energy and the internal energy, as described in Marzari's 
#%%   thesis, for example. Thanks to this procedure, one gets :
#%%   -2.079732 Ha, -2.080470 Ha, and -2.080626 Ha.
#%%   For information, with a 12 12 12 4 grid (182 k points) 
#%%   and occopt=4, one gets -2.080648 Ha.
#%% topics = BandOcc
#%%<END TEST_INFO>