mirror of https://github.com/abinit/abinit.git
141 lines
3.8 KiB
Plaintext
141 lines
3.8 KiB
Plaintext
#test silicon crystal
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ndtset 4
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#First dataset : SC run with 2 kpoints
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nkpt1 2
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kpt1 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 dataset : NSC run with the full set of kpoints
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iscf2 -2 getden2 1 getwfk2 1
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#Third dataset : d/dk response calculation
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iscf3 -3 rfelfd3 2 getwfk3 2 getden3 1
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getddk3 3 ! Needed for localisation tensor
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rfdir3 1 0 0
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#Fourth dataset : phonons and homogeneous electric field response
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rfelfd4 3 getwfk4 2 getddk4 3
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rfphon4 1
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diemix4 0.85
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diemac4 1.0
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tolwfr4 1.0d-12
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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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acell 3*10.26
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amu 28.086
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ecut 6.00
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ixc 3
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kptopt 0
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kpt
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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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0.50000 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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0.25000 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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natom 2 nband 4
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ngfft 3*16
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nkpt 16
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nstep 30
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nsym 48 ntypat 1
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occopt 1
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prtden 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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-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*0.0d0 72*0.25d0
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typat 1 1 tolwfr 1.e-28
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wtk 16*0.0625d0
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znucl 14
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.Hamann_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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#%% t06.abo, tolnlines = 2, tolabs = 1.100e-04, tolrel = 1.800e-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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#%% Si crystal (diamond structure), 2 atoms per unit cell.
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#%% Computation of responses to atomic displacements
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#%% and homogeneous electric field at Gamma,
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#%% giving access to the dynamical matrix at q(0 0 0), including
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#%% its non-analytical behaviour (effective charges
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#%% do not vanish completely due to lack of convergence),
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#%% the associated phonon frequencies, and the macroscopic
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#%% dielectric constant.
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#%% (see test.si.gamma of RESPFN)
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#%%<END TEST_INFO>
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