mirror of https://github.com/abinit/abinit.git
74 lines
2.1 KiB
Plaintext
74 lines
2.1 KiB
Plaintext
# -------------------------------------------------------------------
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# h-BN - Test of Van der Waals dispersion potential with Becke-
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# Jonhson damping (DFT-D3(BJ)) on elastic constants
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# Test on distorted hexagonal boron nitride (to get non-zero internal
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# strains)
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# DATASET 1: ground-state
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# DATASET 2: computation of the elastic constants and internal strains
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# by DFPT
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# --------------------------------------------------------------------
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ndtset 2
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ecut 5 # Must be increased for convergence purposes
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ecutsm 0.5
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dilatmx 1.05
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ixc 11
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# DATASET 1: ground-state computation
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kptopt1 1
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tolwfr1 1.0d-24
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# DATASET 2: elastic constants and internal strains
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rfphon2 1
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nqpt2 1
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qpt2 0.0 0.0 0.0
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rfstrs2 3
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getwfk2 1
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kptopt2 2
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tolvrs2 1.0d-16
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acell 4.7407935029E+00 4.7407935029E+00 6.408898878
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angdeg 90 90 120
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nband 6
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nbdbuf 2
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ntypat 2
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znucl 5 7
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natom 2
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typat 1 2
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xred
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0.0 0.0 0.24
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1/3 2/3 0.75
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ngkpt 2 2 1 # Must be increased for convergence purpose
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nshiftk 1
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shiftk 0.0 0.0 0.5
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diemac 12.0
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#vdW DFT-D input variables
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vdw_xc 7 # Activate DFT-D3(BJ)
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vdw_tol 1d-8 # Tolerance on the pair-wise term (1d-12 is safer for convergence purposes)
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pp_dirpath "$ABI_PSPDIR"
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pseudos "B-q3, PseudosHGH_pwteter/7n.5.hgh"
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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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#%% t99.abo, tolnlines = 8, tolabs = 1.001e-04, tolrel = 5.0e-04, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = B. VAN TROEYE
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#%% keywords = DFPT, ELASTIC, VDW, DFT-D3(BJ)
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#%% description =
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#%% Computation of the elastic constants and internal strains for
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#%% distorded h-BN (to get non-zero internal strains)
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#%% vdW-DFT-D3 corrections with Becke-Jonhson damping (DFT-D3(BJ))
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#%% Only the pair-wise is computed (3-body term not implemented)
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#%% In this test the following properties are thus tested: contribution
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#%% to the energy and to the stress of DFT-D3(BJ) as well as
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#%% the contribution to the elastic constants and internal strains
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#%% topics = vdw
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#%%<END TEST_INFO>
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