# Fe normal bcc structure for test of ferromagnetic metal strain perturbation

 ndtset   3

# Set 1 : initial self-consistency

 kptopt1   1
 prtden1   1
 spinat1   0.0 0.0 4.0
 tolvrs1   1.0d-10

# Set 2 : wavefunction convergence

 getden2   -1
 getwfk2   -1
   iscf2   -2
 kptopt2   1
 tolwfr2   1.0d-8

# Set 3 : response-function strain calculation

getwfk3   -1
kptopt3   2
  nqpt3   1
   qpt3   0  0  0
 rfdir3   1  0  0
rfstrs3   3
tolvrs3   1.0d-8

# common input data

  acell   3*5.42
dilatmx   1.1
   ecut   18.0
 ecutsm   0.0
  natom   1
  nband   8
  ngkpt   2 2 2
nshiftk   1
 nsppol   2
  nstep   50
 ntypat   1
 occopt   3
  rprim   -0.5  0.5  0.5
           0.5 -0.5  0.5
           0.5  0.5 -0.5
 shiftk   0.5 0.5 0.5
 tsmear   0.01
  typat   1
   xred   0.0  0.0  0.0
  znucl   26

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/26fe.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t79.out, tolnlines = 8, tolabs = 1.100e+00, tolrel = 7.0e-01, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = D. R. Hamann
#%% keywords = NC, DFPT
#%% description = 
#%%   Test of the strain perturbation with spin polarization and metallic
#%%   occupation of states 
#%%   Fe in the bcc structure.  This tests both the introduction of spin
#%%   polarization into strain response function calculations and an
#%%   improved treatment of the first-order fermi energy for Q=0 metallic
#%%   calculations.  Similar data (with much larger cutoffs, tighter
#%%   convergence tolerances, and larger k sample) was used test the
#%%   elastic tensor in comparison with numerical derivatives of the
#%%   stress from GS calculations.
#%%<END TEST_INFO>