# Aluminum diatomic molecule for tests of dielectric matrix.
# Note : use a shifted geometry, in order to have non-symmorphic
# rotations.

 acell 18 11 11
 diecut 1.4
 diegap 0.1d0
 dielam 0.0d0
 diemac 1.0d0
 diemix 0.2d0
 ecut 2.0
 enunit 2
 intxc 1
 iprcel 28
 iscf 2

 istatr 9
 ixc 0
 kptopt 0

 kpt   0.25  0.25  0.25
 natom  2
 nband 20
 nkpt 1
 nstep  30
 nsym 4
 ntypat  1
 occopt 1
 prtvol 10
 rprim 1 0 0  0 1 0  0 0 1
 symrel  1 0 0   0  1  0    0  0  1
         1 0 0   0  1  0    0  0 -1
         1 0 0   0 -1  0    0  0  1
         1 0 0   0 -1  0    0  0 -1

 tnons 3*0.0d0  9*0.0d0
         0.3333333333333333d0  0.0d0 0.0d0
         0.3333333333333333d0  0.0d0 0.0d0
         0.3333333333333333d0  0.0d0 0.0d0
         0.3333333333333333d0  0.0d0 0.0d0

 toldfe 1.0d-12
 typat  1 1
 wtk  1  3*1
 xcart   0.0  0.0 0.0
         6.0  0.0 0.0
 znucl  13.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/13al.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t51.in, t52.in
#%% [files]
#%% files_to_test = 
#%%   t51.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Al2 molecule, inversion point shifted from the origin, ixc=0,
#%%   kpt=1/4 1/4 1/4, nsym=4.
#%%   Large number of bands (20 instead of 3).
#%%   8 first SCF steps with simple mixing algorithm, mixing factor 1/5.
#%%   Slow convergence.
#%%   Computation of the hermitian dielectric matrix at the 8th step.
#%%   The inverse of the dielectric matrix is then used as preconditioning.
#%%   A factor of 20 is gained on each step. Largest eigenvalue value of the
#%%   dielectric matrix is 5.712 (a mixing factor of 1/3 would have
#%%   been enough, but 1/5 is faster). A second eigenvalue is close : 5.531 .
#%%<END TEST_INFO>