mirror of https://github.com/abinit/abinit.git
72 lines
1.8 KiB
Plaintext
72 lines
1.8 KiB
Plaintext
# Real space computation, testing suite, H atom
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# Basis is plane-waves.
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builtintest 4
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#Definition of the SCF procedure
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nstep 3 # Maximal number of SCF cycles
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toldfe 1.0d-8 # Tolerence on difference of energy
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iscf 2 # simple mixing on potential
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#SCF preconditioner
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iprcel 0 # use diemix diemac et consorts
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diemac 3.0 # value for molecules in empty boxes
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diemix 0.4 # mixing
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# Force no symetries
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nsym 1
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symrel 1 0 0 0 1 0 0 0 1
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#Definition of the unit cell
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acell 3*5
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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natom 1
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nband 2
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#Hartree solver
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icoulomb 1 # Use Poisson solver
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nscforder 16 # Order of scaling used by kernel
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optforces 0 # Don't compute the forces inside the SCF loop
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#Definition of the k-point grid
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0. 0. 0.
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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 1 # The keyword "znucl" refers to the atomic number
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#Definition of the atoms
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typat 1 # All possible atoms are type 1.
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xred 0.5 0.5 0.5
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# chkprim 0
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#Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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#Definition of the planewave basis set
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ecut 50 # This cut-off is too low for real calculations
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# but for the test, it is OK.
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/01h.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 = t00.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = D. Caliste
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#%% keywords = bigdft
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#%% description = H atom within BigDFT. Very quick built-in test, to check that BigDFT is installed.
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#%%<END TEST_INFO>
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