mirror of https://github.com/abinit/abinit.git
84 lines
1.9 KiB
Plaintext
84 lines
1.9 KiB
Plaintext
#test silicon linear chain and finite oscillating electric field
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#More symmetric geometry than in previous case.
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ndtset 5
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getwfk1 0
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nstep1 30
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qprtrb2 0 0 1
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vprtrb2 10.0 0.0
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qprtrb3 0 0 1
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vprtrb3 0.0 10.0
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qprtrb4 0 0 1
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vprtrb4 0.0 -10.0
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qprtrb5 0 0 2
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vprtrb5 10.0 0.0
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#Common data
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acell 2*10.00 50.00
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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 2.00
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getwfk 1
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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 0.000
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0.00000 0.00000 0.250
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0.00000 0.00000 0.500
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0.00000 0.00000 0.750
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natom 8 nband 16
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ngfft 2*16 64 nkpt 4
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nstep 10
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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 -0.025
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0.0 0.0 0.025
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0.0 0.0 0.225
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0.0 0.0 0.275
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0.0 0.0 0.475
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0.0 0.0 0.525
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0.0 0.0 0.725
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0.0 0.0 0.775
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tnons 3*0.0
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typat 8*1
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tolwfr 1.e-22
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wtk 4*1
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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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#%% t02.abo, tolnlines = 1, tolabs = 3.0e-10, tolrel = 2.0e-2
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords =
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#%% description =
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#%% Chain of Silicon diatomic molecules (4 Si2 molecules in the cell)
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#%% Freeze oscillatory perturbations with different wavelengths and intensities,
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#%% thanks to the qprtrb and vprtrb input variables.
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#%% Compute the dielectric constant. Similar to test v6#01,
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#%% but uses a more symmetric geometry, to examine invariance
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#%% of the response with respect to shifts of potential, and also
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#%% a shorter wavelength. I do not understand why vprtrb 0 10.0 leads to no response.
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#%% Such a sine wave should cause similar response as for the cosine wave.
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#%% No time presently to investigate this problem (XG090909)
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#%%<END TEST_INFO>
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