mirror of https://github.com/abinit/abinit.git
75 lines
3.1 KiB
Plaintext
75 lines
3.1 KiB
Plaintext
# Crystalline silicon : computation of the total energy using HSE06 functional
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# Norm-conserving. Check forces and stresses.
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ndtset 3 # First LDA, then HSE06 from LibXC, then HSE03 from LibXC
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#Definition of the unit cell
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acell 3*10.217 # Data from PRB 48, 5058
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rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors
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0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
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0.5 0.5 0.0 # that is, the default.
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#Definition of the atom types
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ntypat 1 # There is only one type of atom
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znucl 14 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Silicon.
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#Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1 # They both are of type 1, that is, Silicon.
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xred # This keyword indicate that the location of the atoms
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# will follow, one triplet of number for each atom
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0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
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1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2.
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# Note the use of fractions (remember the limited
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# interpreter capabilities of ABINIT)
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#Definition of the planewave basis set
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ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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ngkpt 3 3 3 # This is a 2x2x2 grid based on the primitive vectors
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nshiftk 1 # of the reciprocal space
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shiftk 0.0 0.0 0.0
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#Definition of the SCF procedure
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nstep 14 # Maximal number of SCF cycles
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tolwfr1 1.0d-18
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toldfe2 1.0d-7 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of total energy
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# differ by less than toldfe (in Hartree)
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toldfe3 1.0d-7
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diemac 12.0
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#Definition of the Hartree-Fock calculation
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ixc2 -428 # Calculation with HSE06 functional
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ixc3 -427 # Calculation with HSE03 functional
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getwfk -1 # Start from previous wavefunctions to ease convergence
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#Additional (and facultative) variables for Hartree-Fock
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nkpthf 27 # number of k-point in the full-BZ
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nbandhf 4 # number of occupied states
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/14si.pspgth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test = t52.abo, tolnlines=15, tolabs=3.000e-08, tolrel=5.000e-03
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = X. Gonze, C. Martins
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#%% keywords = HF
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#%% description = Test of HSE06 and HSE03 in sequential case, norm conserving, from LibXC
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#%% XG170501 : I would have expected HSE06 and HSE03 total energies to be quite close to each other, which is not true,
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#%% as LDA gives -7.867332Ha, HSE06 gives -7.887495 Ha and HSE03 gives -7.963222 Ha . Might be a problem ?
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#%%<END TEST_INFO>
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