mirror of https://github.com/abinit/abinit.git
122 lines
3.3 KiB
Plaintext
122 lines
3.3 KiB
Plaintext
#test GaAs crystal, with small ecut.
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#Testing flag 'useylm' into response function calculations
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ndtset 5
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#DATASET 1 : SC run with 2 kpoints
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nqpt1 0
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nkpt1 2
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kptopt1 1
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tolwfr1 1.0d-22
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#DATASET 2 : ddk perturbation (only the x direction is needed)
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# Use of Legendre polynomials in nl operator
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getwfk2 1
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getddk2 2 ! This is needed for the localisation tensor only
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iscf2 -3
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nqpt2 1
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qpt2 0.0d0 0.0d0 0.0d0
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rfdir2 1 0 0
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rfelfd2 2
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tolwfr2 1.0d-22
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useylm2 0
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#DATASET 3 : phonon and electric field perturbations
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# Use of Legendre polynomials in nl operator
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getwfk3 1
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getddk3 2
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nqpt3 1
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qpt3 0.0d0 0.0d0 0.0d0
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rfelfd3 3
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rfphon3 1
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tolwfr3 1.0d-16
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useylm3 0
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#DATASET 4 : ddk perturbation (only the x direction is needed)
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# Use of spherical harmonics in nl operator
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getwfk4 1
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getddk4 4 ! This is needed for the localisation tensor only
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iscf4 -3
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nqpt4 1
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qpt4 0.0d0 0.0d0 0.0d0
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rfdir4 1 0 0
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rfelfd4 2
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tolwfr4 1.0d-22
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useylm4 1
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#DATASET 5 : phonon and electric field perturbations
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# Use of spherical harmonics in nl operator
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getwfk5 1
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getddk5 4
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nqpt5 1
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qpt5 0.0d0 0.0d0 0.0d0
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rfelfd5 3
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rfphon5 1
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tolwfr5 1.0d-16
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useylm5 1
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#COMMON DATA
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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kptopt 3
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acell 3*10.60
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amu 69.72 74.9216
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diemac 6.0
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ecut 1.40
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ecutsm 0.40
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dilatmx 1.20
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chkdilatmx 0
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ixc 3
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natom 2 nband 4 nbdbuf 0
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nstep 12
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ntypat 2
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occopt 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.25d0
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typat 1 2
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znucl 31 33
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useylm 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "31ga.SGS_mod, 33as.SGS_mod"
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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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#%% t02.abo, tolnlines = 12, tolabs = 1.100e-03, tolrel = 1.0e-02, fld_options = -medium
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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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#%% 2. Generate first-order responses for GaAs (zinc-blende) (from test v2 #98).
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#%% Compute responses at Gamma:
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#%% 1) Ground state calculation, with a k-point sampling in the IBZ only;
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#%% 2) Computation of the ddk response;
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#%% 3) Computation of the dynamical matrix at Gamma, as well as the
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#%% Born effective charges, and the dielectric tensor ;
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#%% Perform five datasets:
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#%% * First dataset is the ground state calculation,
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#%% * Second dataset compute ddk perturbation
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#%% with the use of Legendre Polynomials for the nl operator,
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#%% * Third dataset compute phonon and elec. field perturbation
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#%% with the use of Legendre Polynomials for the nl operator,
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#%% * Fourth dataset compute ddk perturbation
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#%% with the use of spherical harmonics for the nl operator,
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#%% * Fifth dataset compute phonon and elec. field perturbation
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#%% with the use of spherical harmonics for the nl operator.
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#%% Datasets 2 and 3 must give the same results as 4 and 5.
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#%%<END TEST_INFO>
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