# Aluminum diatomic molecule for tests. Determine largest SCF eigenvalue.
# Do not use all the symmetries, in order to be influenced
# by a large SCF eigenvalue. Still, the largest eigenvalue is eliminated.
# See test 51 for the computation of the eigenvalues of the Hermitian
# dielectric matrix.

 acell 18 11 11
 diemac 1.0d0
 diemix 1.0d0
 ecut 2.0
 enunit 2
 intxc 1
 irdwfk 1
 iscf 1
 ixc 0
 kptopt 0

 kpt  0.25  0.25  0.25
 natom  2   nband 3
 nkpt 1
 nstep  20

 nsym 4    # Note : use only four symmetries
 ntypat  1
 occopt 1
 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 1 1 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
#%% input_prefix = t51o
#%% test_chain = t51.in, t52.in
#%% [files]
#%% files_to_test = 
#%%   t52.out, tolnlines = 3, tolabs = 1.000e-9, tolrel = 6.000e-04
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Same system as for case 51. Determination of the largest SCF
#%%   eigenvalue by brute force : iscf=1 . Get 5.647 . The
#%%   symmetries make the largest eigenvalue of the Hermitian TC dielectric
#%%   matrix not appear here, so that this value is to be compared with 5.531.
#%%<END TEST_INFO>