mirror of https://github.com/abinit/abinit.git
120 lines
2.6 KiB
Plaintext
120 lines
2.6 KiB
Plaintext
# -------------------------------------------------------------------
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# Argon - Test of Van der Waals dispersion potential with Becke-
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# Jonhson damping (DFT-D3(BJ)) on dynamical matrix
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# Test on FFC Argon
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# DATASET 1: ground-state
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# DATASET 2: computation of the dynamical matrix at G by DFPT
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# DATASET 3: ground-state at k+(0,0,1/2)
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# DATASET 4: computation of the dynamical matrix at (0,0,1/2) by DFPT
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# DATASET 5: ground-state at k+(0,0,1/3)
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# DATASET 6: computation of the dynamical matrix at (0,0,1/3) by DFPT
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# --------------------------------------------------------------------
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ndtset 4
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ecut 3 # Must be increased for convergence purposes
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nstep 10
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ecutsm 0.5
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dilatmx 1.05
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ixc 11
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kptopt 3
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# DATASET 1: ground-state computation
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kptopt1 1
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tolvrs1 1.0d-18
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# DATASET 2: phonon computation at G by DFPT
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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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getwfk2 1
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kptopt2 2
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tolvrs2 1d-16
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#DATASET 3: ground-state at k+A
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getden3 1
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iscf3 -2
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nqpt3 1
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qpt3 0.0 0.0 0.5
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nbdbuf3 2
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tolwfr3 1.0d-24
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# DATASET 4: phonon computation at A by DFPT
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rfphon4 1
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nqpt4 1
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qpt4 0.0 0.0 0.5
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getwfk4 1
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#getwfq4 3
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getwfq_filepath4 "t98o_DS3_WFQ"
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kptopt4 3
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tolvrs4 1d-16
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#DATASET 5: ground-state at k+(0,0,1/3)
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getden5 1
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iscf5 -2
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nqpt5 1
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qpt5 0.0 0.0 1/3
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nbdbuf5 2
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tolwfr5 1.0d-24
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# DATASET 6: phonon computation at (0,0,1/3) by DFPT
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rfphon6 1
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nqpt6 1
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qpt6 0.0 0.0 1/3
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getwfk6 1
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#getwfq6 5
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getwfq_filepath6 "t98o_DS5_WFQ"
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kptopt6 3
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tolvrs6 1d-16
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nband 10
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nbdbuf 2
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acell 3*10.4388809485E+00
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rprim 0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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ntypat 1
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znucl 18
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natom 1
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typat 1*1
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xred
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0.0 0.0 0.25
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ngkpt 3*3 # Must be much increased for convergence purposes
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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diemac 3
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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-10 # Tolerance on the pair-wise term
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pp_dirpath "$ABI_PSPDIR"
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pseudos "18ar.revpbe"
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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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#%% t98.abo, tolnlines = 8, tolabs = 1.0e-05, tolrel = 1.0e-06, 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, VDW, DFT-D3(BJ)
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#%% description =
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#%% Computation of the dynamical matrix at different q-vector including
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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 dynamical matrix
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#%% topics = vdw
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#%%<END TEST_INFO>
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