mirror of https://github.com/abinit/abinit.git
133 lines
3.7 KiB
Plaintext
133 lines
3.7 KiB
Plaintext
#test GaAs crystal. Reproduce the gaas.x test of RESPFN,
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#however with a smaller cut-off (3Ha) than the original one (6Ha).
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#Use estimated diemac. See test 30 for near-optimal diemac.
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ndtset 4
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#First dataset : SC run with 2 kpoints
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prtden1 1 getden1 0 getwfk1 0
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nqpt1 0
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nkpt1 2
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kpt1
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0.25000 0.25000 0.25000
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0.25000 0.50000 0.50000
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wtk1 0.25 0.75
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#Second and third dataset : NSC run with 32 kpoints,
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#without and with q-wavevector shift
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iscf2 -2 nqpt2 0 getwfk2 1 getden2 1
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iscf3 -2 nqpt3 1 qpt3 0.0d0 0.5d0 0.5d0 getwfk3 2 getden3 1
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#Fourth dataset : response calculation
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getwfk4 2
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getwfq4 3
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nqpt4 1
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prtvol4 10
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qpt4 0.0d0 0.5d0 0.5d0
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rfphon4 1
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# diemac4 10.0
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tolwfr4 2.0d-15
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#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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kptopt 0
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nkpt 32
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kpt
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0.25000 0.25000 0.25000
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-0.25000 -0.25000 -0.25000
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0.00000 0.00000 0.25000
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0.00000 0.25000 0.00000
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0.25000 0.00000 0.00000
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0.00000 0.00000 -0.25000
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0.00000 -0.25000 0.00000
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-0.25000 0.00000 0.00000
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0.50000 0.50000 0.25000
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0.50000 0.25000 0.50000
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0.25000 0.50000 0.50000
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-0.50000 -0.50000 -0.25000
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-0.50000 -0.25000 -0.50000
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-0.25000 -0.50000 -0.50000
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0.50000 0.25000 0.00000
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0.25000 0.00000 0.50000
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0.00000 0.50000 0.25000
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0.00000 0.25000 0.50000
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0.25000 0.50000 0.00000
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0.50000 0.00000 0.25000
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-0.50000 -0.25000 0.00000
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-0.25000 0.00000 -0.50000
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0.00000 -0.50000 -0.25000
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0.00000 -0.25000 -0.50000
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-0.25000 -0.50000 0.00000
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-0.50000 0.00000 -0.25000
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0.25000 0.25000 -0.25000
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0.25000 -0.25000 0.25000
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-0.25000 0.25000 0.25000
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-0.25000 -0.25000 0.25000
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-0.25000 0.25000 -0.25000
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0.25000 -0.25000 -0.25000
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wtk 32*0.03125d0
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acell 3*10.60
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amu 69.72 74.9216
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diemac 10.0
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ecut 3.00
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ixc 3
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natom 2 nband 4 nbdbuf 0
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nstep 30
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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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xred 3*0.00d0 3*0.25d0
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tnons 72*0.0
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typat 1 2 tolwfr 1.e-22
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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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#%% [files]
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#%% files_to_test =
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#%% t07.abo, tolnlines = 2, tolabs = 1.010e-06, tolrel = 2.000e-04, 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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#%% GaAs crystal (zinc-blende structure), 2 atoms per unit cell.
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#%% Computation of responses to atomic displacements
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#%% with X-point wavevector, giving the dynamical matrix and
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#%% the associated phonon frequencies.
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#%% Can be compared to the test gaas.x of RESPFN, provided
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#%% the cut-off energy is changed (here 3Ha, in RESPFN, 6Ha).
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#%%<END TEST_INFO>
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