mirror of https://github.com/abinit/abinit.git
99 lines
3.1 KiB
Plaintext
99 lines
3.1 KiB
Plaintext
# He BCC fake solid, primitive cell, testing bdeigrf
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ndtset 9
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#Dataset 1 : ground state density
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tolvrs1 1.0d-18 # SCF stopping criterion
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nqpt1 0
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getgam_eig2nkq1 0
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ieig2rf1 0
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smdelta1 0
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rfphon1 0
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getwfk1 0 # Use GS wave functions from dataset1
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nqpt 1
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ieig2rf 1
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bdeigrf 4
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getgam_eig2nkq 2
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smdelta 1
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getwfk 1 # Use GS wave functions from dataset1
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kptopt 3 # Need full k-point set for finite-Q response
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rfphon 1 # Do phonon response
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tolvrs 1.0d-8 # This default is active for sets 3-10
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#Dataset 2-9 : phonon frequencies and band corrections
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt4 0.00000000E+00 5.00000000E-01 0.00000000E+00
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qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt6 0.00000000E+00 0.00000000E+00 5.00000000E-01
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qpt7 5.00000000E-01 0.00000000E+00 5.00000000E-01
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qpt8 0.00000000E+00 5.00000000E-01 5.00000000E-01
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qpt9 5.00000000E-01 5.00000000E-01 5.00000000E-01
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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 3*4.3
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rprim -.5 .5 .5
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.5 -.5 .5
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.5 .5 -.5
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ecut 8
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#Definition of the cell
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nsym 1 # No symetries
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natom 1
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xred 0.0 0.0 0.0
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nband 4
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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 2 # 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 # 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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ngkpt 2 2 2
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nshiftk 1
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shiftk 3*0.5
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#Definition of the SCF procedure
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nstep 40 # Maximal number of SCF cycles
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diemac 2.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "02he.fakesmooth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t50.abi, t51.abi, t52.abi, t53.abi
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#%% [files]
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#%% files_to_test =
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#%% t50.abo, tolnlines = 9, tolabs = 3.0e-5, tolrel = 4.0e-2, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% He BCC primitive cell. Fake smooth pseudopotential.
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#%% For testing the electron-phonon modification of the electronic structure.
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#%% To be compared with the results of tests 51 to 59.
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#%% Use a 2x2x2 grid of k (shifted) and q (non-shifted) points.
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#%% No imaginary frequences for the phonons with this choice.
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#%% Computation of the electronic eigenvalues as well as phonon eigenfrequencies,
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#%% and corresponding ingredients for the computation of the electron-phonon effect, in the
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#%% next tests 51-53.
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#%% topics = TDepES
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#%%<END TEST_INFO>
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