mirror of https://github.com/abinit/abinit.git
85 lines
2.4 KiB
Plaintext
85 lines
2.4 KiB
Plaintext
# H2 molecule, in a somewhat small box.
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# Computation of transition path between two local minima of the geometry space.
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ndtset 5
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ionmov1 0 # Simply compute the energies without relaxation
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ionmov2 3 # Here, full relaxation ... to each local minimum
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#Dataset 3
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ionmov3 3 # Find the transition path by constraining the x coordinate of the second atom
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nconeq3 1
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natcon3 1
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iatcon3 2
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wtatcon3 1 0 0
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#Dataset 4
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ionmov4 3 # Find the transition path by constraining the x coordinate of the second atom
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nconeq4 1
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natcon4 1
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iatcon4 2
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wtatcon4 1 0 0
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dynimage4 0 4*1 0 # Will do relaxation only for the four internal images
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#Dataset 5
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getxred5 -1 # Perform a linear interpolation from previously computed images
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nimage5 11
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ionmov5 3
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nconeq5 1 # Find the transition path by constraining the x coordinate of the second atom
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natcon5 1
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iatcon5 2
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wtatcon5 1 0 0
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dynimage5 0 9*1 0 # Will do relaxation only for the nine internal images
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nimage 6
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xcart 3*0d0 3*0.766911
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xcart_lastimg 3*0d0 2.233089 2*0.766911
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#Common data
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acell 3*3.0d0
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ecut 15.0d0
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ecutsm 0.5d0
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natom 2
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nband 1
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nstep 20
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ntypat 2
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toldff 2.0d-6
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typat 1 2 # Treat the two atoms as inequivalent, in order to be able to fix the position of one of them, and not the other.
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znucl 1 1
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kptopt 1
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ngkpt 4 4 4
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ntime 20
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tolmxf 2.0d-5
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natfix 1
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iatfix 1
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pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
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pseudos "1h.pspnc, 1h.pspnc"
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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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#%% t22.abo, tolnlines = 7, tolabs = 3.0e-7, tolrel = 1.1e-3, 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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#%% Hydrogen diatomic molecule in a cell, close to BCC.
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#%% One hydrogen atom is at the origin. The other lies initially
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#%% along the 1 1 1 direction, at a distance close to the one of the free dimer distance.
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#%% The final position is the mirror with respect to the plane perpendicular to x, passing at 1/2 0 0 .
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#%% The cell parameter is less than twice the H2 interatomic distance, so that the transition
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#%% path come close to the x axis, although it never reaches it (the closest being in the
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#%% mirror plane).
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#%% Test the images : 6 images, exploring the transition path by a simple algorithm.
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#%% MG: Does it work in parallel. I tried 2 CPUs and the run get stuck!
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#%%<END TEST_INFO>
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