mirror of https://github.com/abinit/abinit.git
65 lines
1.5 KiB
Plaintext
65 lines
1.5 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, using the CI-NEB method.
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ntimimage 15
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nimage 7
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imgmov 5
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chksymbreak 0
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fxcartfactor 5.0
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tolimg 1.d-5
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dynimage 0 5*1 0 # Will do relaxation only for the four internal images
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natfix 1
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iatfix 1
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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 ot 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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#This is to save memory and prevent density history storage
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densfor_pred 1
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mep_solver 0
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mep_mxstep 100.
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neb_algo 2
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neb_spring 2*0.1
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cineb_start 7
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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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#%% t29.abo, tolnlines = 1, tolabs = 1.1e-6, tolrel = 2.0e-8, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 20
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NEB
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#%% description =
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#%% Hydrogen diatomic molecule in a cell, close to BCC
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#%% Test the CI-NEB method : 7 images, exploring the transition
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#%% path. Use the climbing image method to refine the position of the saddle point.
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#%% Except the number of images, similar to test 22 (but with NEB).
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#%% topics = TransPath
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#%%<END TEST_INFO>
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