# 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
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t79.out, tolnlines = 8, tolabs = 1.100e+00, tolrel = 7.0e-01, fld_options = -easy
#%% psp_files = 26fe.pspnc
#%% [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.
#%%