# Crystalline silicon : computation of the total energy using Fock functional,
# without auxiliary XC functional for the SCF cycle,
# RMM-DIIS scheme with 5 previous wavefunctions sets kept in memory.
# Norm-conserving
nstep 36 # Maximal number of SCF cycles
fockoptmix 601
nnsclohf2 4
ixc2 40 # Calculation with Hartree-Fock functional
fockdownsampling2 0 0 0 # Keep only the Gamma point to define the Fock operator
wfmix 1.3 # Apparently, this value is quite optimal in this case.
iscf 7
diemac 2.0
diemix 1.0
ndtset 2 # Two datasets : 1) LDA 2) PBE0
#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)
#Definition of the planewave basis set
ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
#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
tolwfr1 1.0d-18
toldfe2 1.0d-12 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
#Definition of the Hartree-Fock calculation
getwfk2 -1 # Start from previous LDA wavefunctions to ease convergence
#Additional (and facultative) variables for Hartree-Fock
nkpthf2 27 # number of k-point in the full-BZ
nbandhf2 4 # number of occupied states
nband 4 # number of occupied states
# MG These variables are needed to run the test in parallel (bug or feature?)
#npkpt2 2 # Number of processors for k-point parallelization
#nphf2 2 # Number of processors for occupied states parallelization
# The calculation thus requires npkpt*nphf processors.
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t72.out, tolnlines=0, tolabs=0.0, tolrel=0.0
#%% psp_files= 14si.pspgth
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = HF, PBE0, FAILS_IFMPI
#%% description = Test of Fock in sequential case, with RMM-DIIS and NC psps
#%% The energy computation is not variational. While residm and vres2 converge
#%% quite fast, the total energy convergence is lagging behind ...
#%% topics = Hybrids
#%%