mirror of https://github.com/abinit/abinit.git
83 lines
2.4 KiB
Plaintext
83 lines
2.4 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Test of several variables reserved to experienced users #
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# or used by developers #
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# #
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# BCC iron, ferromagnetic, GGA, PAW MT 2009 #
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#################################################################
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# Datasets definition
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ndtset 3
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! First dataset uses the default values
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! In second dataset, default values are changed; the result should be the same
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pawnzlm2 0 ! Compute all moments of the densities (even if zero)
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pawstgylm2 0 ! Do not store g_l(r).Y_lm(r) quantities
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pawusecp2 1 ! <Psi)n|P_i>, projection of WFs are stored in memory
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pawlmix2 1 ! Mix only rhoij for l<=1
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! In third dataset, default values are changed; the result may change
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pawlcutd3 3 ! Cut dev of on-site densities at l=3
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pawnhatxc3 0 ! Gradient of compensation density are numerically computed
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pawntheta3 15 ! Discretization for theta in augmentation regions
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pawnphi3 15 ! Discretization for phi in augmentation regions
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usexcnhat3 -1 ! Doesn't use compensation charge in XC terms !! TODO: change the value to 0
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! Temporary: paral_atom is not yet activated (ABINIT v6.15)
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paral_atom 0
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#########################
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# Common input parameters
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! Unit cell
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acell 3*5.42
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rprim -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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ntypat 1 natom 1 typat 1
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znucl 26
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xred 0 0 0
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maxnsym 48
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! K-points and occupations
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kptopt 1
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ngkpt 6 6 6
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nshiftk 1
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shiftk 1/2 1/2 1/2
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occopt 7
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tsmear 0.008
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nband 14
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spinat 0 0 5
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nsppol 2
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! Convergence parameters
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ecut 7. pawecutdg 12.
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tolvrs 1.d-9
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nstep 20
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! Miscelaneous
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prtwf2 0 getwfk2 1
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prtwf3 0 getwfk3 1
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prteig 0 prtden 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.paw"
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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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#%% t06.abo, tolnlines = 4, tolabs = 1.010e-05, tolrel = 2.000e-03, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 28
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW
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#%% description =
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#%% PAW: test of some variables reserved to experienced users or developers
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#%% BCC iron, ferromagnetic, GGA, PAW. Also tests maxnsym keyword.
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#%% topics = PAW
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#%%<END TEST_INFO>
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