mirror of https://github.com/abinit/abinit.git
67 lines
1.2 KiB
Plaintext
67 lines
1.2 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Test the different Coulomb cut-off (icutcoul) #
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#################################################################
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!Unit cell
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acell 2*4.6487 20.0
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angdeg 90.0 90.0 120.0
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ntypat 1
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natom 2
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typat 2*1
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znucl 6
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xred 0 0 0
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2/3 1/3 0
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!Gamma point calculation
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kptopt 1
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ngkpt 1 1 1
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!Convergence parameters
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ecut 36.0
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tolvrs 1.d-10
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nstep 50
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!XC used
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ixc 7
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!Miscelaneous
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ndtset 4
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!NO CUT-OFF
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icutcoul1 3
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!SPHERICAL CUT-OFF
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icutcoul2 0
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!2D Beigi CUT-OFF
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icutcoul3 2
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vcutgeo3 1 1 0
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!2D Rozzi CUT-OFF
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icutcoul4 2
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vcutgeo4 -1 1 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "C.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [shell]
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#%% pre_commands =
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#%% [files]
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#%% files_to_test =
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#%% t90.abo, tolnlines = 0, tolabs = 1.0E-7, tolrel = 5.0E-4
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = B. Guster
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#%% keywords =
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#%% description =
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#%% Test the 0D and 2D Coulomb cut-off functionality
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#%% in the ground state for graphene.
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#%%<END TEST_INFO>
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