mirror of https://github.com/abinit/abinit.git
88 lines
2.3 KiB
Plaintext
88 lines
2.3 KiB
Plaintext
# Real space computation, testing suite, H atom
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# Basis is plane-waves.
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#Definition of the SCF procedure
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nstep 100 # 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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ndtset 5
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nscforder1 8 # Order of scaling used by kernel
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nscforder2 14
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nscforder3 16
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nscforder4 20
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nscforder5 24
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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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# Avoid print densities, wavefunctions and eigenvalues
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prteig 0
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prtden 0
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prtwf 0
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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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#%% need_cpp_vars =
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#%% [files]
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#%% files_to_test =
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#%% t20.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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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 =
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#%% description =
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#%% Simple test for real space computation (using a wavelet based poisson solver),
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#%% no forces, just an H atom in an empty box. The cut-off is unrealistic. This
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#%% test tests the following part of the code :
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#%% * psp spline generation for real space ;
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#%% * local part of potential from pseudo ;
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#%% * ion-ion interaction computation (instead of Ewald) ;
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#%% * Hartree potential with Poisson's solver.
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#%%<END TEST_INFO>
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