mirror of https://github.com/abinit/abinit.git
68 lines
2.0 KiB
Plaintext
68 lines
2.0 KiB
Plaintext
# LiH molecule. Use spatial chemical potential to orient the molecule.
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#
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ndtset 2
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#In the second dataset, test the following chemical potential :
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#in the relevant zone, the potential in linear,
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#pulling the Li towards -z, and pushing the H towards +z.
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#Because the two chemical potentials balance each other, there is no net force on the system.
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#So, there is a stable geometry.
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nzchempot2 2
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chempot2 -0.2 -0.01 0.05 #This is for the Li atom, defines the chemical potential at zred=-0.2
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0.2 0.01 0.05 #This is for the Li atom, defines the chemical potential at zred= 0.2
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-0.2 0.01 -0.05 #This is for the H atom, defines the chemical potential at zred=-0.2
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0.2 -0.01 -0.05 #This is for the H atom, defines the chemical potential at zred= 0.2
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ionmov2 2 #Broyden algorithm does not work well. This is to be fixed ...
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dtion2 10
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ntime2 50 #Need much more time steps to converge
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#Start with molecule aligned with z, the molecule is slightly stretched.
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xcart -1.5 0.0 0.0
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1.5 0.0 0.0
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# Common data
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nband 2
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acell 10 10 10
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ecut 10.0
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natom 2
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znucl 3 1
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ntypat 2
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typat 1 2
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ngkpt 1 1 1
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ionmov 2
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ntime 10
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tolmxf 1.0d-5
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tolrff 1.d-2
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diemac 1.0 diemix 0.5d0
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nstep 10
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "3li.1.hgh, 1h.1.hgh"
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## At present, the tolerances are MUCH too large. Should be fixed !!
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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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#%% t31.abo, tolnlines= 9, tolabs= 1.1e-02, tolrel= 5.0e-04, 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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#%% description =
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#%% LiH molecule
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#%% test the use of spatial chemical potential. The molecule starts aligned along the x direction,
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#%% while the Li chemical potential pulls the Li nucleus toward -z, and the H chemical potential
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#%% pushes the H nucleus toward +z. See whether the optimization runs properly.
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#%%<END TEST_INFO>
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