mirror of https://github.com/abinit/abinit.git
80 lines
1.9 KiB
Plaintext
80 lines
1.9 KiB
Plaintext
#test silicon linear chain.
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#Warning : no mass is input, so do not test frequencies, but 2DTE
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ndtset 3
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#Ground state
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nqpt1 0
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#NSCF calculation with shift, q(0 0 1/2)
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nqpt2 1 iscf2 -2 qpt2 0.0 0.0 0.5
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getden2 1 getwfk2 1
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#Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x
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nqpt3 1 qpt3 0.0 0.0 0.5
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getwfk3 1 getwfq3 2
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prtvol3 10
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rfphon3 1
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rfatpol3 1 1
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rfdir3 0 0 1
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diemix3 0.65
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diemac3 1.0
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tolwfr3 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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diemac 1.5
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ecut 1.20
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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 -0.37500
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0.00000 0.00000 -0.12500
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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 4
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nstep 30
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nsym 1 ntypat 1
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occopt 1
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prtden 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 -0.15
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0.0 0.0 0.15
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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 4*0.25
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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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#%% t04.abo, tolnlines = 4, tolabs = 1.1e-9, tolrel = 4.0e-01
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#%% [paral_info]
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#%% max_nprocs = 4
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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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#%% Linear chain of Si2 molecules (2 atoms per unit cell),
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#%% using a separable pseudopotential, with ixc=3.
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#%% Computation of the second derivative of the total energy
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#%% with respect to a atomic displacement perpendicular to
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#%% the chain, with q(0 0 1/2) wavevector.
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#%% (see test.si.chain of RESPFN)
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#%%<END TEST_INFO>
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