#############################################################################
#Test strain perturbation in paw.  Al crystal, finite difference and response
#function 2DTE wrt strain are compared.
#############################################################################

ndtset 8 jdtset 1 2 3 4 5 6 12 13

#First dataset : self-consistent run with limited convergence
 prtwf1 1 
 nline1 20
 tolwfr1 1.0d-18

# Datasets 2-6 : finite-difference runs with strain component 1 (1def)
# increment 0.0005
  getwfk2 1
  rprim2
             0.000000    0.500000    0.500000
             0.500000    0.000000    0.500000
             0.500000    0.500000    0.000000
                                     
 #deformation delta=-0.005            
  getwfk3 1
  rprim3  -0.000250   0.500000   0.499750
           0.500000  -0.000250   0.499750
           0.499750   0.499750   0.000000


# #deformation delta=0.005
  getwfk4 1
  rprim4   0.000250   0.500000   0.500250
           0.500000   0.000250   0.500250
           0.500250   0.500250   0.000000

  #deformation delta=-0.01
  getwfk5 1
  rprim5    -0.000500   0.500000   0.499500
             0.500000  -0.000500   0.499500
             0.499500   0.499500   0.000000

#deformation delta=0.01
  getwfk6 1
  rprim6  0.000500   0.500000   0.500500
          0.500000   0.000500   0.500500
          0.500500   0.500500   0.000000

#Dataset 12 : response function strain perturbation calculation
  rfstrs12  3
  rfphon12  1
   rfdir12  1 1 1
    nqpt12  1
     qpt12  0 0 0
  kptopt12  3
  getwfk12  1

#Dataset 13 : response function strain perturbation calculation (usexcnhat==0)
 usexcnhat13  0
    rfstrs13  3
    rfphon13  1
     rfdir13  1 1 1
      nqpt13  1
       qpt13  0 0 0
    kptopt13  3
    getwfk13  1

  
#######################################################################
#Common input variables

#Definition of the unit cell
  acell  3*5.6684462775E+00 
  rprim
         0.000000    0.500000    0.500000
         0.500000    0.000000    0.500000
         0.500000    0.500000    0.000000

#Definition of the atom types
   ntypat 1
    znucl  13

#Definition of the atoms
   natom  1
   typat 1 
    xred   0.0   0.0   0.0
#Number of band
   nband  6
#Definition of the planewave basis set
    ecut  15  
#Definition of the k-point grid
   ngkpt 2 2 2
 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
  kptopt 1
#Definition of the SCF procedure
     nstep 200
    tolvrs 1.0d-8
 usexcnhat 1
    occopt 3
    ecutsm 0.5
 boxcutmin 2.2
    tsmear 5d-3 

#PAW parameters
 pawecutdg 20

 prtwf 0 prteig 0 prtden 0
 prtvol 10

 pp_dirpath "$ABI_PSPDIR"
 pseudos "al_ps.abinit.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t95.out, tolnlines = 9, tolabs = 3.9e-04, tolrel = 5.0e-04, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = A. MARTIN
#%% keywords = PAW, DFPT, ELASTIC
#%% description = 
#%%   Computation of elastic tensor and internal strain in DFPT+PAW
#%%   Ground state is computed.
#%%   Finite-difference runs with strain component 1 (1def) is computed
#%%   DFPT is computed
#%%   Comparaison with Finite Diferrences give excellent agreement ~1e-5%
#%%   DFPT is computed with usexcnhat==0 (Just for test)
#%% topics = Elastic
#%%<END TEST_INFO>