mirror of https://github.com/abinit/abinit.git
86 lines
2.1 KiB
Plaintext
86 lines
2.1 KiB
Plaintext
# Real space computation, testing suite, H atom
|
|
# Basis is plane-waves.
|
|
|
|
#Definition of the SCF procedure
|
|
nstep 100 # Maximal number of SCF cycles
|
|
toldfe 1.0d-8 # Tolerence on difference of energy
|
|
iscf 2 # simple mixing on potential
|
|
#SCF preconditioner
|
|
iprcel 0 # use diemix diemac et consorts
|
|
diemac 3.0 # value for molecules in empty boxes
|
|
diemix 0.4 # mixing
|
|
|
|
# Force no symetries
|
|
nsym 1
|
|
symrel 1 0 0 0 1 0 0 0 1
|
|
|
|
#Definition of the unit cell
|
|
acell 3*5
|
|
rprim 1.0 0.0 0.0
|
|
0.0 1.0 0.0
|
|
0.0 0.0 1.0
|
|
|
|
natom 1
|
|
nband 2
|
|
|
|
#Hartree solver
|
|
icoulomb 1 # Use Poisson solver
|
|
# We verify that the solver can handle acell not cubic (but
|
|
# still orthogonal) and that the three directions are equivalent.
|
|
ndtset 7
|
|
acell1 3*5
|
|
acell2 5 5 5.5
|
|
acell3 5 5 6
|
|
acell4 5 5.5 5
|
|
acell5 5 6 5
|
|
acell6 5.5 5 5
|
|
acell7 6 5 5
|
|
optforces 0 # Don't compute the forces inside the SCF loop
|
|
|
|
|
|
#Definition of the k-point grid
|
|
ngkpt 1 1 1
|
|
nshiftk 1
|
|
shiftk 0. 0. 0.
|
|
|
|
#Definition of the atom types
|
|
ntypat 1 # There is only one type of atom
|
|
znucl 1 # The keyword "znucl" refers to the atomic number
|
|
|
|
|
|
#Definition of the atoms
|
|
typat 1 # All possible atoms are type 1.
|
|
xred 0.5 0.5 0.5
|
|
|
|
# chkprim 0
|
|
#Exchange-correlation functional
|
|
ixc 1 # LDA Teter Pade parametrization
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 50 # This cut-off is too low for real calculations
|
|
# but for the test, it is OK.
|
|
|
|
# Avoid print densities, wavefunctions and eigenvalues
|
|
prteig 0
|
|
prtden 0
|
|
prtwf 0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosGTH_pwteter/01h.pspgth"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t21.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = D. Caliste
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% H in isolated boundary conditions (plane waves, NC).
|
|
#%% Similar to t20.in but check that non cubic boxs can be used with equivalent x, y and z directions.
|
|
#%%<END TEST_INFO>
|