def make_input():
"""
"""
pseudos = abidata.pseudos("8o_hard.paw", "7n.paw", "1h.paw")
# Crystal structure and definition of the path
xangst = np.fromstring("""
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.7593832509E-01 -2.8581911534E-01 8.7109635973E-01
-3.8439081179E-01 8.6764073738E-01 -2.8530130333E-01
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3461703447E+00 -9.9808458269E-02 -9.5466143436E-01
4.3190273240E+00 -7.8675247603E-01 5.6699786920E-01
4.3411410402E+00 8.7383785043E-01 4.0224838603E-01
1.0280313162E+00 2.2598784215E-02 1.5561763093E-02""",
sep=" ").reshape((-1, 3))
xangst_lastimg = np.fromstring("""
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.0400286349E-01 -1.9039526061E-01 9.0873550186E-01
-3.2251946581E-01 9.0284480687E-01 -1.8824324581E-01
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.4876385468E+00 -1.4925704575E-01 -8.9716581956E-01
4.2142401901E+00 -7.8694929117E-01 6.3097154506E-01
4.3498225718E+00 8.7106686509E-01 4.2709343135E-01
2.9570301511E+00 5.5992672027E-02 -1.3560839453E-01""",
sep=" ").reshape((-1, 3))
structure = abilab.Structure.from_abivars(
acell=abilab.ArrayWithUnit([10, 5, 5], "ang").to("bohr"),
rprim=np.eye(3),
typat=[1, 3, 3, 2, 3, 3, 3, 3], # Type of atoms (H2O + NH3 + H)
znucl=[8.0, 7.0, 1.0],
xangst=xangst,
)
inp = abilab.AbinitInput(structure, pseudos)
inp.set_vars(
# Options for parallelism
paral_kgb=1,
# Input/output options
prtwf=0,
prtden=0,
prteig=0,
prtdensph=0,
timopt=-1,
# Convergence parameters
ecut=20.,
pawecutdg=40.,
# Control of the relaxation # TO BE SUPPRESSED WHEN USING IMGMOV keyword
#ionmov 3 # BFGS (Broyden) algorithm for ions relaxation
#optcell 0 # No cell optimization
#ntime 20 # Max. number of "time" steps
#tolmxf 5.0d-5 # Stopping criterion of relaxation cycle
# Control of the SCF cycle
toldff=5.0e-7,
nstep=50,
# Electronic configuration
nband=10,
occopt=1,
ixc="-001009", # Select LDA XC functional (LDA PZ from LibXC)
# BZ sampling
kptopt=0, # Scheme for k-points generation
nkpt=1,
kpt=3 * [0.], # Explicit k-point (gamma point)
nsym=1, # No symmetry
natfix=2,
iatfix=[1, 4], # Keep O and N atoms fixed
charge=1.0, # Charge of the simulation cell
# IMAGE section.
nimage=12, # Number of points along the string
imgmov=2, # Selection of "String Method" algo
ntimimage=50, # Max. number of relaxation steps of the string
tolimg=
0.0001, # Tol. criterion (will stop when average energy of cells < tolimg)
dynimage="0 10*1 0", # Keep first and last images fixed
fxcartfactor=1.0, # Time step for evolution step of string method.
prtvolimg=2, # Printing volume (0=full, 1=intermediate, 2=minimal)
xangst_lastimg=xangst_lastimg,
)
return inp
def make_inputs(paw=False):
pseudos = abidata.pseudos("56ba.psp_mod", "22ti.psp_mod", "8o.psp_mod")
#pseudos = abidata.pseudos("56ba.psp_mod", "22ti.psp_mod", "8o.pspnc")
if paw: raise NotImplementedError("PAW")
# SLAB ending TiO2 double layer. paralelectric configuration
# N=9
# Supercell and atoms
xcart = np.fromstring("""
0.0000000000E+00 0.0000000000E+00 -4.2633349730E+00
3.7794522658E+00 3.7794522658E+00 -3.2803418097E+00
0.0000000000E+00 3.7794522658E+00 -3.6627278067E+00
3.7794522658E+00 0.0000000000E+00 6.5250113947E-01
0.0000000000E+00 3.7794522658E+00 -1.0555036964E-01
3.7794522658E+00 3.7794522658E+00 3.2682166278E-01
0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
3.7794522658E+00 3.7794522658E+00 4.0167907030E+00
3.7794522658E+00 0.0000000000E+00 7.7541444349E+00
0.0000000000E+00 3.7794522658E+00 7.6664087705E+00
3.7794522658E+00 3.7794522658E+00 7.7182324796E+00
0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
3.7794522658E+00 3.7794522658E+00 3.3515959935E+01
0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
""",
sep=" ").reshape((-1, 3))
# Crystal structure.
structure = abilab.Structure.from_abivars(
#acell="4.0 4.0 28.0 Angstrom",
acell=abilab.ArrayWithUnit([4.0, 4.0, 28], "ang").to("bohr"),
rprim=np.eye(3),
typat=[
int(i) for i in
"3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 3 3 2".split(
)
],
znucl=[56, 22, 8],
xcart=xcart,
)
multi = abilab.MultiDataset(structure, pseudos, ndtset=2)
# Global variables used both for the GS and the DFPT run.
multi.set_vars(
#electronic structure
nband=120,
ecut=15.0,
pawecutdg=30.0 if paw else None,
nstep=80,
ngkpt=[4, 4, 1],
shiftk=[0, 0, 0],
paral_kgb=1,
timopt=-1,
prtden=0,
)
gs_inp, ph_inp = multi.split_datasets()
gs_inp.set_vars(tolvrs=1e-6, kptopt=1)
ph_inp.set_vars(
kptopt=3,
rfphon=1,
irdwfk=1,
rfatpol=[1, 1],
rfdir=[0, 0, 1],
nqpt=1,
qpt=[0.0, 0.25, 0.0],
prtwf=0,
#tolwfr=1.0e-22,
toldfe=1.0e-9,
tolrde=
0.0, # This is a development input variable, used in the present case to avoid load unbalance
# when studying the scaling with respect to the number of cores. Do not define it in
# your production runs
)
return gs_inp, ph_inp