mirror of https://github.com/abinit/abinit.git
91 lines
2.1 KiB
Plaintext
91 lines
2.1 KiB
Plaintext
#test silicon linear chain q(0 0 0) and electric field
|
|
#Warning : no mass is input, so do not test frequencies, but 2DTE
|
|
|
|
ndtset 3
|
|
|
|
#For ddk calculation
|
|
getwfk2 1
|
|
getddk2 2 ! Needed for localization tensor ?!
|
|
nqpt2 1
|
|
prtvol2 10
|
|
qpt2 0.0 0.0 0.0
|
|
rfatpol2 2 2
|
|
rfdir2 0 0 1
|
|
rfphon2 0
|
|
rfelfd2 2
|
|
|
|
#For other response calculation : phonon and homogeneous electric field.
|
|
getwfk3 1
|
|
getddk3 2
|
|
nqpt3 1
|
|
nstep3 25
|
|
prtvol3 10
|
|
qpt3 0.0 0.0 0.0
|
|
rfatpol3 2 2
|
|
rfdir3 0 0 1
|
|
rfphon3 1
|
|
rfelfd3 3
|
|
diemix3 0.70
|
|
diemac3 1.0
|
|
tolwfr3 1.0d-15
|
|
|
|
#Compatibility
|
|
asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
|
|
chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
|
|
|
|
#Common data
|
|
acell 2*10.00 12.50
|
|
amu 1.0d0
|
|
diecut 1.20
|
|
dielam 0.5
|
|
diegap 0.2
|
|
ecut 2.00
|
|
iprcel 45
|
|
ixc 3
|
|
kptopt 0
|
|
|
|
kpt
|
|
0.00000 0.00000 0.12500
|
|
0.00000 0.00000 0.37500
|
|
natom 2 nband 4
|
|
ngfft 3*16 nkpt 2
|
|
nstep 30
|
|
nsym 1 ntypat 1
|
|
occopt 1
|
|
rprim 1.0 0.0 0.0
|
|
0.0 1.0 0.0
|
|
0.0 0.0 1.0
|
|
symrel 1 0 0 0 1 0 0 0 1
|
|
xred 0.0 0.0 0.0
|
|
0.0 0.0 0.2
|
|
tnons 3*0.0
|
|
typat 1 1
|
|
tolwfr 1.e-22
|
|
wtk 2*0.5
|
|
znucl 14
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "14si.Hamann_mod"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% keywords = NC, DFPT
|
|
#%% authors = Unknown
|
|
#%% description =
|
|
#%% Linear chain of Si2 molecules (2 atoms per unit cell),
|
|
#%% using a separable pseudopotential, with ixc=3.
|
|
#%% Computation of the second derivatives of the total energy
|
|
#%% with respect to a atomic displacement along the chain,
|
|
#%% with q(0 0 0) wavevector, as well as to an homogeneous
|
|
#%% electric field. The computed derivatives include the
|
|
#%% mixed derivative wrt the two perturbations.
|
|
#%% (see test.si.elfd of RESPFN)
|
|
#%%<END TEST_INFO>
|