#Si under applied stress

ndtset 2

# Set 1 : initial self-consistency

kptopt1   1
tolvrs1 1.0d-18


# Set 2 : response-function strain calculation

rfphon2 1
rfatpol2 1 2
rfdir2 1 1 1
nqpt2 1
qpt2 0 0 0
rfstrs2  3
getwfk2 -1
kptopt2 2
tolvrs2 1.0d-10



#comon input data

 acell   10.215 10.215  9.70
 diemac   12.0
   ecut   5.0
  natom   2
  ngkpt   2 2 2
nshiftk   4
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
 nstep  50
 nband   4
 ntypat   1
 prtvol   10
rprim  0.02498958  0.499375130  0.5
       0.499375130 0.02498958   0.5
       0.5243647   0.5243647  0.0
typat 1 1
#coordinates were optimized
xred  3.2588142207E-03  3.2588142207E-03  2.8033396556E-04
      2.4674118578E-01  2.4674118578E-01  2.4971966604E-01


znucl     14.00000


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t81.in, t82.in, t83.in 
#%% [files]
#%% files_to_test = 
#%%   t81.out, tolnlines = 1, tolabs = 3.810e-09, tolrel = 2.000e-02
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = X. Wu
#%% keywords = NC, DFPT
#%% description = 
#%%   Highly Strained Si (diamond) structure.
#%%   Self-consistent and response function calculations with respect to
#%%   strains and displacements in 3 direction are computed. The structure
#%%   is obtained from relaxing atoms only, after 5% strains eta_3 and eta_6
#%%   were applied on purpose. In this run, two DDB files are generated,
#%%   which are first order and second order derivative data base respectively.
#%%<END TEST_INFO>