mirror of https://github.com/abinit/abinit.git
77 lines
2.8 KiB
Plaintext
77 lines
2.8 KiB
Plaintext
# Crystalline silicon : computation of the total energy using PBE0 functional
|
|
# PAW.
|
|
|
|
ndtset 2 # First LDA, then PBE0 from LibXC, then native ABINIT PBE0
|
|
gpu_option 2
|
|
|
|
#Definition of the unit cell
|
|
acell 3*10.217 # Data from PRB 48, 5058
|
|
rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors
|
|
0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
|
|
0.5 0.5 0.0 # that is, the default.
|
|
|
|
#Definition of the atom types
|
|
ntypat 1 # There is only one type of atom
|
|
znucl 14 # The keyword "znucl" refers to the atomic number of the
|
|
# possible type(s) of atom. The pseudopotential(s)
|
|
# mentioned in the "files" file must correspond
|
|
# to the type(s) of atom. Here, the only type is Silicon.
|
|
|
|
|
|
#Definition of the atoms
|
|
natom 2 # There are two atoms
|
|
typat 1 1 # They both are of type 1, that is, Silicon.
|
|
xred # This keyword indicate that the location of the atoms
|
|
# will follow, one triplet of number for each atom
|
|
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
|
|
1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2.
|
|
# Note the use of fractions (remember the limited
|
|
# interpreter capabilities of ABINIT)
|
|
istwfk *1
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
|
|
pawecutdg 10.0
|
|
|
|
#Definition of the k-point grid
|
|
kptopt 1 # Option for the automatic generation of k points, taking
|
|
# into account the symmetry
|
|
ngkpt 3 3 3 # This is a 2x2x2 grid based on the primitive vectors
|
|
nshiftk 1 # of the reciprocal space
|
|
shiftk 0.0 0.0 0.0
|
|
|
|
#Definition of the SCF procedure
|
|
nstep 13 # Maximal number of SCF cycles
|
|
tolwfr1 1.0d-18
|
|
toldfe2 1.0d-7 # Will stop when, twice in a row, the difference
|
|
# between two consecutive evaluations of total energy
|
|
# differ by less than toldfe (in Hartree)
|
|
toldfe3 1.0d-7
|
|
diemac 12.0
|
|
|
|
#Definition of the Hartree-Fock calculation
|
|
ixc2 -406 # Calculation with PBE0 functional
|
|
ixc3 41 # Calculation with PBE0 functional
|
|
getwfk -1 # Start from previous wavefunctions to ease convergence
|
|
|
|
#Additional (and facultative) variables for Hartree-Fock
|
|
nkpthf 27 # number of k-point in the full-BZ
|
|
nbandhf 4 # number of occupied states
|
|
bandpp 5
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Si.LDA_PW-JTH.xml"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test = t27.abo, tolnlines=15, tolabs=1.000e-08, tolrel=5.000e-04
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = M. Sarraute
|
|
#%% keywords = HF, PBE0
|
|
#%% description = Test of PBE0 with GPU, PAW, from LibXC
|
|
#%%<END TEST_INFO>
|