mirror of https://github.com/abinit/abinit.git
67 lines
1.2 KiB
Plaintext
67 lines
1.2 KiB
Plaintext
# Unit cell
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acell 3*10.0 angstrom
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chkprim 0
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# Atoms
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ntypat 1
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znucl 4
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natom 2
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typat 1 1
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# Positions
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xcart
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-1.5 0.0 0.0
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1.5 0.0 0.0
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# Convergence
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prtden 0
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prteig 0
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prtwf 0
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ecut 15.0
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nstep 50
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toldfe 1.0d-6
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ixc -102130
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# vdW-DF parameters
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vdw_xc 1
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vdw_df_zab -0.8491
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vdw_df_ndpts 10
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vdw_df_dcut 5.0
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vdw_df_dratio 10.0
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vdw_df_dsoft 1.0
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vdw_df_phisoft -1.0
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vdw_df_nqpts 10
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vdw_df_qcut 5.0
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vdw_df_qratio 10.0
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vdw_df_nrpts 128
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vdw_df_rcut 10.0
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vdw_df_rsoft 0.0
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vdw_df_ngpts -1
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vdw_df_gcut 5.0
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vdw_df_acutmin 10.0
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vdw_df_aratio 10.0
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vdw_df_damax 1.0
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vdw_df_damin 1.0e-2
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vdw_df_nsmooth 3
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vdw_df_threshold 1.0e-2
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vdw_df_tolerance 1.0e-13
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vdw_df_tweaks 0
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irdvdw 1
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prtvdw 1
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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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#%% t03.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% psp_files = 18ar.revpbe
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Y. Pouillon, C. Espejo
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#%% keywords = vdwxc
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#%% description =
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#%% Fake test to ensure abirules compliance of vdW-DF input variables.
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#%%<END TEST_INFO>
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