mirror of https://github.com/abinit/abinit.git
94 lines
2.8 KiB
Plaintext
94 lines
2.8 KiB
Plaintext
# LiH molecule. Use spatial chemical potential to orient the molecule.
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#
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ndtset 12
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udtset 2 6
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prtvol 10 # This is to print the components of the gradients of the energy with respect to reduced coords
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#Test the following chemical potential : 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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chempot -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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*0.0
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#For the dataset 11 to 16, no chemical potential. Consider the molecule aligned with x.
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nzchempot1? 0
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nzchempot2? 2
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#For the other data sets, turn on the chemical potential. Start with molecule aligned with z,
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# the molecule is slightly stretched.
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xcart?1 -1.5 0.0 0.0
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1.5 0.0 0.0
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xcart?2 -1.5 0.0 1.0
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1.5 0.0 1.0
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xcart?3 -1.5 0.0 2.0
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1.5 0.0 2.0
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xcart?4 -1.5 0.0 3.0
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1.5 0.0 3.0
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xcart?5 -1.5 0.0 4.0
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1.5 0.0 4.0
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xcart?6 -1.5 0.0 5.0
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1.5 0.0 5.0
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chksymtnons 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 0
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ntime 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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#%%<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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#%% t30.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, 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.
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#%% The z coordinate of the molecule is changed from 0 to 5 Bohr.
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#%% There is a linear part to the chemical potential.
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#%% The energy and force should be the same in datasets 11 to 15 (without chemical potentiel).
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#%% One sees that this is not completely the case.
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#%% The force along z vanishes in these cases, because the translational invariance is imposed by ABINIT.
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#%% In datasets 21 to 23, the energy should increase linearly, and the force along z should be non-zero and constant.
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#%% Small fluctuations are observed.
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#%% Dataset 24 and 25 corresponds to the cubic part of the chemical potential.
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#%% Dataset 26 places the molecule at a symmetric value of z. The total energy should be the same as with dataset 11, 16, or 21.
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#%%<END TEST_INFO>
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