! 8-atom Si cube, plus one interstitial Mg atom,
! low ecut, k=(111)/4 (no symm) for relaxation tests.
! forces are completely nutty with k=0

 ndtset 4

 istatr 8
 istatshft 3

!Dataset 1 : self-consistent calculation
 prtden1   1
 kptopt1   1
  ngkpt1   2 2 2
 tolwfr1   1.0d-13


!Dataset 2 : non-self-consistent calculation, for different k points
 getden2   1
   iscf2   -2
 kptopt2   0
   nkpt2   4
    kpt2   0 0 0   0.5 0 0    0.5 0.5 0   0.5 0.5 0.5
 tolwfr2   1.0d-11


!Dataset 3 : non-self-consistent calculation, for different k points
 getden3   1
   iscf3   -2
 kptopt3   0
   nkpt3   5
    kpt3   0 0 0     0 0 0    !  Try twice, with a different number of bands
           0.5 0 0    0.5 0.5 0   0.5 0.5 0.5
 tolwfr3   1.0d-11
 occopt3   2
  nband3   6 5 2 4 4
 wfoptalg3 3
 eshift3   0.27
 prtvol3  10
  nline3   8
  nstep3  10

!Dataset 4 : non-self-consistent calculation, with another shift
 getden4   1
   iscf4   -2
 kptopt4   0
   nkpt4   1
    kpt4   0 0 0
 tolwfr4   1.0d-11
 occopt4   2
  nband4   3
 wfoptalg4 3
 eshift4   0.26
 prtvol4  10
  nline4  20
  nstep4  10


!Common data
 acell 3*10.26311d0
 diemac 12.d0
 ecut 2.99
 natom  9 nband 24
 nstep 15
 ntypat  2
 occopt 1
 typat  8*1 1*2
   xred
       0.000000000000      0.000000000000      0.000000000000
       0.243302629360      0.243302629360      0.243302629360
       0.000000000000      0.500000000000      0.500000000000
       0.243302629360      0.756697370640      0.756697370640
       0.500000000000      0.000000000000      0.500000000000
       0.756697370640      0.243302629360      0.756697370640
       0.500000000000      0.500000000000      0.000000000000
       0.756697370640      0.756697370640      0.243302629360
       0.500000000000      0.500000000000      0.500000000000
 znucl 14 12

## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t45.out, tolnlines = 5, tolabs = 5.0e-09, tolrel = 1.800e-03
#%% psp_files = 14si.pspnc, 12mg.pspnc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   8 Silicon atoms + 1 interstitial Mg atom.
#%%   Try to get the inner bands (close to the Fermi energy),
#%%   not the lower ones, thanks to wfoptalg=2.
#%%   It works, but it does not seem very efficient.
#%%   Still subject of study.
#%%<END TEST_INFO>
