mirror of https://github.com/abinit/abinit.git
77 lines
2.0 KiB
Plaintext
77 lines
2.0 KiB
Plaintext
# CH system, PBE0 and HSE06, interatomic distance optimization
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ndtset 3
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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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!For testing purpose, HSE XC functional
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! has to be converged very precisely
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! (because of libXC v3->v4 changes)
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nstep3 15 tolvrs3 1.d-20
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#Common
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acell 5 2*4 Angstrom
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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 0.005
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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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nsppol 2
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spinmagntarget 1
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nband 4
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nbdbuf 0
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nstep 10
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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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#%% t69.abo, tolnlines = 70, tolabs = 1.100e-03, tolrel = 3.000e-01, 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 spin-polarized, in a big box.
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#%% PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.
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#%% Test the geometry convergence in the hybrid functional case
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#%% The results obtained with slightly better converged ecut (ecut 15) and box size (6 5 5 Angstrom)
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#%% compare favourably with those mentioned in Arnardi's report, as well as with those of VASP.
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#%% Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively :
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#%% Present calculation (ecut 13, 5 4 4 box) : 1.130, 1.121, 1.122 Angstrom
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#%% Better calculation (ecut 15, 6 5 5 box) : 1.136, 1.125, 1.126 Angstrom
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#%% Even better calculation (ecut 18, 7 6 6 box) : 1.138, 1.126, 1.127 Angstrom
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#%% ABINIT Arnardi report (ecut acell unknown) : 1.136, 1.124, 1.124 Angstrom
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#%% VASP Arnardi report (ecut acell unknown) : 1.136, 1.124, NA Angstrom
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#%% Experimental : 1.120 Angstrom.
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#%% topics = Hybrids
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#%%<END TEST_INFO>
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