mirror of https://github.com/abinit/abinit.git
71 lines
1.4 KiB
Plaintext
71 lines
1.4 KiB
Plaintext
# -----------------------------------------------------------------
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# FCC Argon - Test of Van der Waals (DFT-D3) dispersion potential
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# Test on the relaxation of unit cell + 3-body term potential
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# -----------------------------------------------------------------
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ecutsm 0.5
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dilatmx 1.05
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ecut 34
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toldfe 1.0d-6
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nstep 20
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acell 3*12
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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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nband 5
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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
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ngkpt 3*2
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nshiftk 4
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shiftk 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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0.5 0.5 0.5
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diemac 4.0
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ixc 11
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# Activation of vdW DFT-D3
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vdw_xc 6
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vdw_tol 1d-10 # Tolerance on the pair-wise term
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vdw_tol_3bt 1d-10 # Tolerance on the 3-body term
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optcell 1
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ionmov 3
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ntime 5
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tolmxf 1d-4
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prtden 0
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prtwf 0
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prteig 0
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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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#%% t97.abo, tolnlines = 9, tolabs = 5.0e-04, tolrel = 5.0e-04, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = B. VAN TROEYE
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#%% keywords = RELAXATION, VDW, DFT-D3, 3-BODY_TERM
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#%% description =
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#%% Relaxation of FCC Argon crystal with DFT-D3 dispersion correction
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#%% Both the pair-wise term and the 3-body term are included
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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 including the 3-body term
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#%% topics = vdw
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#%%<END TEST_INFO>
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