mirror of https://github.com/abinit/abinit.git
65 lines
1.5 KiB
Plaintext
65 lines
1.5 KiB
Plaintext
# Most trivial case: single H atom. Using ixc 24
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acell 3*7
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diemac 1.0d0
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diemix 0.5d0
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ecut 70
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ixc 24
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kptopt 0
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kpt 3*0.25
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natom 1
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nband 1
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nkpt 1
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nstep 6
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nsym 8
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ntypat 1
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occ 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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-1 0 0 0 1 0 0 0 1
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1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1
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1 0 0 0 1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1
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tnons 24*0
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tolwfr 1.0d-14
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typat 1
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wtk 1 znucl 1
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xred 3*0
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#Additional test
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prtkden 1 # Test the kinetic energy density.
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usekden 1 # Test the kinetic energy density.
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prtgden 1 # Test the gradient of electronic density.
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prtlden 1 # Test the Laplacian of electronic density.
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pp_dirpath "$ABI_PSPDIR"
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pseudos "01H.revPBEx.fhi"
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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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#%% t12.abo, tolnlines = 0, tolabs = 1.0e-6, tolrel = 1.0e-4, 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 = Unknown
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#%% keywords =
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#%% description =
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#%% Isolated Hydrogen atom.
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#%% Treated with GGA C09x exchange functional (ixc=24).
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#%% The total energy is -0.429523 Ha.
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#%% Also additional tests concerning the kinetic energy density calculation,
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#%% the gradient of electronic density calculation and
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#%% the Laplacian of electronic density calculation are performed.
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#%% Test taken from v1/t21.in.
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#%%<END TEST_INFO>
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