mirror of https://github.com/abinit/abinit.git
92 lines
2.2 KiB
Plaintext
92 lines
2.2 KiB
Plaintext
# Crystalline NiTi : computation of the response to atomic displacements, at q=Gamma
|
|
|
|
ndtset 3
|
|
prtvol 10
|
|
|
|
#Specific to ground state calculation
|
|
kptopt1 3 # Automatic generation of k points
|
|
tolvrs1 1.0d-18 # SCF stopping criterion
|
|
prtden1 1
|
|
|
|
|
|
nqpt2 1
|
|
qpt2 0.0 0.0 1.0
|
|
qptnrm2 24
|
|
getwfk2 1
|
|
getden2 1
|
|
kptopt2 3
|
|
tolwfr2 1.0d-18
|
|
iscf2 -2
|
|
|
|
|
|
rfphon3 1
|
|
nqpt3 1
|
|
qpt3 0.0 0.0 1.0
|
|
qptnrm3 24
|
|
getwfk3 1
|
|
getwfq3 2
|
|
kptopt3 3
|
|
tolvrs3 1.0d-8
|
|
diemix 0.3
|
|
|
|
#Backwards 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 input variables
|
|
|
|
#Definition of the unit cell
|
|
acell 3*5.718 # This is equivalent to 5.718 5.718 5.718
|
|
rprim 1.0 0.0 0.0 # SC primitive vectors (to be scaled by acell)
|
|
0.0 1.0 0.0
|
|
0.0 0.0 1.0
|
|
|
|
occopt 4
|
|
tsmear 0.02
|
|
|
|
#Definition of the atom types
|
|
ntypat 2
|
|
znucl 22 28
|
|
|
|
#Definition of the atoms
|
|
natom 2
|
|
typat 1 2
|
|
xred 0.0 0.0 0.0 0.5 0.5 0.5
|
|
|
|
#Gives the number of band, explicitely (do not take the default)
|
|
nband 18
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 4.0 # Maximal kinetic energy cut-off, in Hartree
|
|
|
|
#Definition of the k-point grid
|
|
nshiftk 1
|
|
shiftk 0.5 0.5 0.5
|
|
ngkpt 2 2 2
|
|
|
|
#Definition of the SCF procedure
|
|
nstep 20 # Maximal number of SCF cycles
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/22ti.pspnc, PseudosTM_pwteter/28ni.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t85.abo, tolnlines = 35, tolabs = 2.0e+00, tolrel = 4.000e-03, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 8
|
|
#%% [extra_info]
|
|
#%% authors = M. Tijssens
|
|
#%% keywords = NC, DFPT
|
|
#%% description =
|
|
#%% NiTi simple cubic (RockSalt) Metallic. Different mems are zero.
|
|
#%% The second perturbation does not converge well !
|
|
#%% Should be improved.
|
|
#%%<END TEST_INFO>
|