mirror of https://github.com/abinit/abinit.git
97 lines
3.5 KiB
Plaintext
97 lines
3.5 KiB
Plaintext
# H2 molecule in a big box, testing bdeigrf
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ndtset 2
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jdtset 1 2
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#Dataset 1 : ground state density
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tolvrs1 1.0d-18 # SCF stopping criterion
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#Dataset 2 : phonon frequencies and band corrections
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nqpt2 1
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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ieig2rf2 2
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bdeigrf2 10
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smdelta2 1
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getwfk2 1 # Use GS wave functions from dataset1
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kptopt2 3 # Need full k-point set for finite-Q response
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rfphon2 1 # Do phonon response
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rfdir 1 0 0 # Do all directions (symmetry will be used)
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tolvrs2 1.0d-8 # This default is active for sets 3-10
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#########################################################################
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#COMMON VARIABLES
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#########################################################################
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#Definition of the unit cell and ecut,
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acell 12 12 12
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ecut 15
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#Definition of the cell
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nsym 1 # No symetries
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natom 2 # There are two atoms
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xcart -7.2374480409E-01 0.0000000000E+00 0.0000000000E+00
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7.2374480409E-01 0.0000000000E+00 0.0000000000E+00
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nband 30
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#rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors,
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# is commented, because it is precisely the default value of rprim
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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 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 Hydrogen.
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#Definition of the atoms
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typat 1 1 # For the first dataset, both numbers will be read,
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# while for the second dataset, only one number will be read
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#Definition of the k-point grid
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nkpt 1 # Only one k point is needed for isolated system,
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# taken by default to be 0.0 0.0 0.0
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#Definition of the SCF procedure
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nstep 40 # Maximal number of SCF cycles
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#toldfe 1.0d-14 # Will stop the SCF cycle when, twice in a row,
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# the difference between two consecutive evaluations of
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# forces differ by less than toldff (in Hartree/Bohr)
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diemac 2.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescriptions for molecules
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# in a big box
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#Definition: structure optimlization
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# ionmov 3 # Use the modified Broyden algorithm
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# ntime 10 # Maximum number of Broyden "timesteps"
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# tolmxf 1.0d-6 # Stopping criterion for the geometry optimization : when
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# the residual forces are less than tolmxf, the Broyden
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# algorithm can stop
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.pspnc"
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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 =
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#%% t61.abo, tolnlines = 3, tolabs = 1.1e-6, tolrel = 9.0e-6, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = P. Boulanger
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#%% keywords = NC, DFPT
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#%% description =
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#%% H2 Molecule in a small box
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#%% Second-order eigenvalue calculation using a small number of bands, testing bdeigrf.
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#%%<END TEST_INFO>
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