mirror of https://github.com/abinit/abinit.git
74 lines
1.3 KiB
Plaintext
74 lines
1.3 KiB
Plaintext
# Hydrogen diatomic molecule for built-in tests--broyden minimization
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acell 12 10 10
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diemac 1.0d0 diemix 0.5d0
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ecut 4.5
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ndtset 8
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toldff1 5.0d-6
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tolwfr1 1e-20
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tolrff2 1.0d-4
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tolwfr2 1e-20
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toldfe3 1.0d-10
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tolwfr3 1e-20
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tolvrs4 1.0d-8
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tolwfr4 1e-20
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toldff5 5.0d-6
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tolwfr5 1e-10
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tolrff6 1.0d-4
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tolwfr6 1e-10
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toldfe7 1.0d-10
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tolwfr7 1e-10
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tolvrs8 1.0d-8
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tolwfr8 1e-10
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kptopt 0
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kpt 3*0.25
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natom 2
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nband 1
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nkpt 1
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nsym 8
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ntypat 1
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occ 2
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occopt 0
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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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typat 2*1
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wtk 1
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xcart -0.385 0 0 0.385 0 0 Angstrom
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znucl 1.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/01h.pspgth"
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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 = t200.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = NC
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#%% description = H2 molecule. Quick test of tolwfr coupled with other tolerances
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#%%<END TEST_INFO>
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