mirror of https://github.com/abinit/abinit.git
64 lines
1.3 KiB
Plaintext
64 lines
1.3 KiB
Plaintext
# CH system, PBE0 and HSE06, interatomic distance optimization. Non spin polarized.
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ndtset 2
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ionmov2 0
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nstep2 25
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toldfe2 1.0d-12
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#DATASET 1 PBE (the pseudopotentials for C and H are with PBE XC)
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#DATASET 2 PBE0
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ixc2 41
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getwfk2 1
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getxred2 1
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#DATASET 3 HSE06
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ixc3 -428
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getwfk3 2
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getxred3 2
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#Common
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acell 5 4 3.5 Angstrom # Note the symmetry breaking
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diemac 1.0d0 diemix 0.5d0
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ecut 13 pawecutdg 35
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ionmov 2
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ntime 15
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tolrff 0.02
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tolmxf 5.0d-5
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kptopt 1
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ngkpt 1 1 1
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shiftk 3*0.0
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istwfk 1
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natom 2
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occopt 7
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tsmear 0.01
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nband 4
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nbdbuf 0
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nstep 6
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ntypat 2
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typat 1 2
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xcart -0.562 0 0 0.562 0 0 Angstrom
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znucl 6 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pbe_std/C.xml, H4.GGA_X_PBE+GGA_C_PBE-paw.xml"
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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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#%% t71.abo, tolnlines = 0, tolabs = 0.000e-00, tolrel = 0.000e-00, 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 = X. Gonze
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#%% keywords =
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#%% description =
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#%% CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid
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#%% spurious degeneracy effects coupled to occupation numbers rapidly changing.
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#%% PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.
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#%%<END TEST_INFO>
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