mirror of https://github.com/abinit/abinit.git
76 lines
1.7 KiB
Plaintext
76 lines
1.7 KiB
Plaintext
#test silicon linear chain q(0 0 0) and electric field
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#Warning : no mass is input, so do not test frequencies, but 2DTE
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ndtset 2
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#For phonon calculation
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getwfk2 1
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nqpt2 1
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nstep2 18
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qpt2 0.0 0.0 0.0
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rfatpol2 2 2
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rfdir2 0 0 1
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rfphon2 1
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diemix2 0.70
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diemac2 1.0
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tolwfr2 1.0d-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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acell 3*10.00
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amu 1.0d0
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diecut 1.20
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dielam 0.5
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diegap 0.2
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ecut 1.20
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iprcel 45
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ixc 3
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kptopt 0
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kpt
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0.00000 0.00000 0.12500
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0.00000 0.00000 0.37500
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natom 2 nband 4
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ngfft 3*16 nkpt 2
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nstep 30
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nsym 1 ntypat 1
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occopt 1
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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symrel 1 0 0 0 1 0 0 0 1
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xred 0.0 0.0 0.0
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0.0 0.0 0.298
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tnons 3*0.0
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typat 1 1
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tolwfr 1.e-22
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wtk 2*0.5
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znucl 14
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.Doug_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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#%% t08.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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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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#%% Linear chain of Si2 molecules (2 atoms per unit cell),
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#%% using a separable pseudopotential, with ixc=5
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#%% and non-linear XC core correction.
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#%% Computation of the second derivatives of the total energy
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#%% with respect to a atomic displacement along the chain,
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#%% with q(0 0 0) wavevector.
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#%% (see test.si.core0 of RESPFN)
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#%%<END TEST_INFO>
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