mirror of https://github.com/abinit/abinit.git
85 lines
3.1 KiB
Plaintext
85 lines
3.1 KiB
Plaintext
# Crystalline diamond : computation of the total energy
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#
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ndtset 3 # Three datasets : 1) GGA 2) HSE06 with PAW, just one step, without correction of forces
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# then 3) HSE06 with PAW, again one step from case 1, with correction of forces.
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#Definition of the unit cell
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acell 3*6.740652601 # 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 6 # 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 10.0 # Maximal kinetic energy cut-off, in Hartree
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ixc 11
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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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#kptopt 3
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ngkpt 3 3 3 # This is a 3x3x3 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 10 # Maximal number of SCF cycles
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toldfe 1.0d-12
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diemac 12.0
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#Definition of the Hartree-Fock calculations
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ixc2 -428 # Calculation with HSE06
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ixc3 -428 # Calculation with HSE06
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getwfk2 1 # Start from GGA wavefunctions to ease convergence
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getwfk3 1 # Start from GGA wavefunctions to ease convergence
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densfor_pred2 5 # No correction of forces
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densfor_pred3 6 # Correction of forces using a "fallback" GGA functional
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toldfe2 1.0d-7 # Will stop when, twice in a row, the difference
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toldfe3 1.0d-7 # Will stop when, twice in a row, the difference
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nstep2 1
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nstep3 1
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#Parameters for parallelization with Hartree-Fock
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#np_spkpt2 2 # Number of processors for k-point parallelization
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#nphf2 2 # Number of processors for occupied states parallelization
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# The calculation thus requires np_spkpt*nphf processors.
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pawecutdg 12.0
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paral_atom 0
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prtvol 10
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istwfk 4*1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "C.GGA_X_PBE+GGA_C_PBE-paw.xml"
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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 = t53.abo, tolnlines=7, tolabs=1.000e-08, tolrel=5.000e-04
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = F. Jollet
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#%% keywords = HF
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#%% description = Test of HSE06 in PAW
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#%%<END TEST_INFO>
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