mirror of https://github.com/abinit/abinit.git
197 lines
5.7 KiB
Plaintext
197 lines
5.7 KiB
Plaintext
#test GaAs crystal, with small ecut.
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#Use near optimal diemac, see result of DATASET 4
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#The use of tolwfr is old-fashioned, and kept in this test
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#case only for historical consistency (the use of tolvrs is better).
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ndtset 10
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#DATASET 1 : SC run with 2 kpoints
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prtden1 1
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nqpt1 0
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nkpt1 2
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kptopt1 1
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#DATASET 2 : NSC run with 32 kpoints, without q-wavevector shift
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#NOTE : only 16 k points might be used for the response to perturbations
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#at q=0, but here we compute a set of GS wavefunctions that is
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#also valid for other perturbations
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iscf2 -2
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nqpt2 0
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getwfk2 1
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getden2 1
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#DATASET 3 : ddk perturbation (only the x direction is needed,
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#thanks to the use of symmetries)
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getwfk3 2
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getddk3 3 ! Needed for localisation tensor ?!
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iscf3 -3
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nqpt3 1
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qpt3 0.0d0 0.0d0 0.0d0
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rfdir3 1 0 0
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rfelfd3 2
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#DATASET 4 : phonon and electric field perturbations
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getddk4 3
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getwfk4 2
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nqpt4 1
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qpt4 0.0d0 0.0d0 0.0d0
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rfelfd4 3
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rfphon4 1
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tolwfr4 1.0d-16
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#DATASET 5 : NSC run with 32 kpoints, with q-wavevector shift 1/4 1/4 1/4
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getden5 1
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getwfk5 2
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iscf5 -2
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nqpt5 1
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qpt5 0.25d0 0.25d0 0.25d0
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#DATASET 6 : Phonons at 1/4 1/4 1/4
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getwfk6 2
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getwfq6 5
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nqpt6 1
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nstep6 30 # This is not enough for full convergence, but needed
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# for comparison of portability accross platforms
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prtvol6 10
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qpt6 0.25d0 0.25d0 0.25d0
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rfphon6 1
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tolwfr6 1.0d-16
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#DATASET 7 : NSC run with 32 kpoints, with q-wavevector shift 1/4 1/2 1/2
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getden7 1
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getwfk7 2
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iscf7 -2
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nqpt7 1
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qpt7 0.25d0 0.5d0 0.5d0
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#DATASET 8 : Phonons at 1/4 1/2 1/2
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getwfk8 2
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getwfq8 7
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nqpt8 1
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nstep8 15 # This is not enough for full convergence, but needed
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# for comparison of portability accross platforms
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prtvol8 10
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qpt8 0.25d0 0.5d0 0.5d0
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rfphon8 1
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tolwfr8 1.0d-16
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#DATASET 9 : again ddk perturbation, for testing purposes (now, x,y and z)
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getwfk9 2
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getddk9 9 ! Needed for localisation tensor ?!
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iscf9 -3
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nqpt9 1
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qpt9 0.0d0 0.0d0 0.0d0
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rfdir9 1 1 1
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rfelfd9 2
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#DATASET 10 : again phonon and electric field perturbations, for testing purposes
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getddk10 9
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getwfk10 2
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get1wf10 4
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nqpt10 1
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qpt10 0.0d0 0.0d0 0.0d0
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rfelfd10 3
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rfphon10 1
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tolwfr10 1.0d-16
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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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nkpt 32
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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 1.00
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getden 0
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ixc 3
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natom 2 nband 4 nbdbuf 0
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nstep 50
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nsym 24 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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symrel 1 0 0 0 1 0 0 0 1
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0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0
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1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1
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-1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0
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-1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1
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0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0
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0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -1 0 0
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1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1
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0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0
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-1 0 0 -1 1 0 -1 0 1
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1 0 0 0 0 1 0 1 0
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0 1 -1 0 0 -1 1 0 -1
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tolwfr 1.0d-22
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xred 3*0.00d0 3*0.25d0
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tnons 72*0.0
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typat 1 2
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znucl 31 33
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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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#%% test_chain = t30.abi, t31.abi, t32.abi
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#%% [files]
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#%% files_to_test =
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#%% t30.abo, tolnlines = 12, tolabs = 1.100e-05, tolrel = 6.0e-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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#%% keywords = NC, DFPT
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#%% authors = Unknown
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#%% description =
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#%% Generate first-order responses for GaAs (zinc-blende).
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#%% Aim at a regular sampling of phonon wavevectors, needed to
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#%% interpolate the dynamical matrix over the whole Brillouin Zone,
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#%% in test 32. The chosen grid (too coarse, though) has only two
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#%% special q points : 1/4 1/4 1/4 and 1/4 1/2 1/2 (in reduced coordinates).
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#%% The Gamma point is also needed, especially for the computation of
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#%% dielectric matric and effective charges, needed to get the asymptotic
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#%% behaviour of the interatomic force constants. To generate
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#%% the different responses, the following steps are followed,
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#%% with each of them corresponding to a different dataset (the multi-dataset
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#%% mode allows to have only one input file) :
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#%% 1) ground state calculation, with a k-point sampling in the irreducible
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#%% Brillouin zone only;
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#%% 2) using the density of 1), computation of the wavefunctions for the
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#%% grid of k-points in the full Brillouin zone; (not really needed in v3.0)
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#%% 3) computation of the ddk response, in preparation to the electric field
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#%% response ;
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#%% 4) 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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#%% 5) using the density of 1), computation of the GS wavefunctions
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#%% at k+q where q is 1/4 1/4 1/4 ;
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#%% 6) computation of the dynamical matrix at 1/4 1/4 1/4 ;
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#%% 7) using the density of 1), computation of the GS wavefunctions
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#%% at k+q where q is 1/4 1/2 1/2 ;
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#%% 8) computation of the dynamical matrix at 1/4 1/2 1/2 .
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#%%<END TEST_INFO>
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