forked from lijiext/lammps
add eam/he pair style to distribution
This commit is contained in:
Axel Kohlmeyer
parent
9ff011728c
commit
59ef2e17ea
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@ -38,6 +38,9 @@ pair_style eam/cd/old command
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pair_style eam/fs command
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=========================
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pair_style eam/he command
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=========================
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Accelerator Variants: *eam/fs/gpu*, *eam/fs/intel*, *eam/fs/kk*, *eam/fs/omp*, *eam/fs/opt*
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Syntax
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@ -47,7 +50,7 @@ Syntax
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pair_style style
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* style = *eam* or *eam/alloy* or *eam/cd* or *eam/cd/old* or *eam/fs*
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* style = *eam* or *eam/alloy* or *eam/cd* or *eam/cd/old* or *eam/fs* or *eam/he*
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Examples
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""""""""
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@ -67,6 +70,9 @@ Examples
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pair_style eam/fs
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pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni
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pair_style eam/he
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pair_coeff * * PdHHe.eam.he Pd H He
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Description
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"""""""""""
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@ -104,8 +110,8 @@ are parameterized in terms of LAMMPS :doc:`metal units <units>`.
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potentials, the same way that DYNAMO does. Alternatively, a single
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DYNAMO *setfl* file or Finnis/Sinclair EAM file can be used by LAMMPS
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to model alloy systems by invoking the *eam/alloy* or *eam/cd* or
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*eam/fs* styles as described below. These files require no mixing
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since they specify alloy interactions explicitly.
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*eam/fs* or *eam/he* styles as described below. These files require no
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mixing since they specify alloy interactions explicitly.
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.. note::
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@ -143,10 +149,6 @@ DYNAMO single-element *funcfl* format. If the DYNAMO file was created
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by a Fortran program, it cannot have "D" values in it for exponents.
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C only recognizes "e" or "E" for scientific notation.
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Note that unlike for other potentials, cutoffs for EAM potentials are
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not set in the pair_style or pair_coeff command; they are specified in
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the EAM potential files themselves.
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For style *eam* a potential file must be assigned to each I,I pair of
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atom types by using one or more pair_coeff commands, each with a
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single argument:
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@ -336,8 +338,11 @@ distribution have a ".cdeam" suffix.
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Style *eam/fs* computes pairwise interactions for metals and metal
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alloys using a generalized form of EAM potentials due to Finnis and
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Sinclair :ref:`(Finnis) <Finnis1>`. The total energy Ei of an atom I is
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given by
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Sinclair :ref:`(Finnis) <Finnis1>`. Style *eam/he* is similar to
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*eam/fs* except that it allows for negative electron density in
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order to capture the behavior of helium in metals :ref:`(Zhou6) <Zhou6>`.
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The total energy Ei of an atom I is given by
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.. math::
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@ -355,36 +360,36 @@ electron density at an atomic site depending on the identity of the
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element at that atomic site.
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The associated :doc:`pair_coeff <pair_coeff>` command for style *eam/fs*
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reads a DYNAMO *setfl* file that has been extended to include
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additional rho_alpha_beta arrays of tabulated values. A discussion of
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how FS EAM differs from conventional EAM alloy potentials is given in
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:ref:`(Ackland1) <Ackland1>`. An example of such a potential is the same
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author's Fe-P FS potential :ref:`(Ackland2) <Ackland2>`. Note that while FS
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potentials always specify the embedding energy with a square root
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or *eam/he* reads a DYNAMO *setfl* file that has been extended to include
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additional :math:`\rho_{\alpha\beta}` arrays of tabulated values. A
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discussion of how FS EAM differs from conventional EAM alloy potentials is
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given in :ref:`(Ackland1) <Ackland1>`. An example of such a potential is the
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same author's Fe-P FS potential :ref:`(Ackland2) <Ackland2>`. Note that while
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FS potentials always specify the embedding energy with a square root
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dependence on the total density, the implementation in LAMMPS does not
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require that; the user can tabulate any functional form desired in the
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FS potential files.
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For style *eam/fs*\ , the form of the pair_coeff command is exactly the
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same as for style *eam/alloy*\ , e.g.
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For style *eam/fs* and *eam/he* the form of the pair_coeff command is exactly
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the same as for style *eam/alloy*\ , e.g.
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.. code-block:: LAMMPS
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pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al
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where there are N additional arguments after the filename, where N is
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with N additional arguments after the filename, where N is
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the number of LAMMPS atom types. See the :doc:`pair_coeff <pair_coeff>`
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doc page for alternate ways to specify the path for the potential
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file. The N values determine the mapping of LAMMPS atom types to EAM
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elements in the file, as described above for style *eam/alloy*\ . As
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with *eam/alloy*\ , if a mapping value is NULL, the mapping is not
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performed. This can be used when an *eam/fs* potential is used as
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part of the *hybrid* pair style. The NULL values are used as
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performed. This can be used when an *eam/fs* or *eam/he* potential is
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used as part of a *hybrid* pair style. The NULL values are used as
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placeholders for atom types that will be used with other potentials.
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FS EAM files include more information than the DYNAMO *setfl* format
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files read by *eam/alloy*\ , in that i,j density functionals for all
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pairs of elements are included as needed by the Finnis/Sinclair
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FS EAM and HE EAM files include more information than the DYNAMO *setfl*
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format files read by *eam/alloy*\ , in that i,j density functionals for
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all pairs of elements are included as needed by the Finnis/Sinclair
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formulation of the EAM.
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FS EAM files in the *potentials* directory of the LAMMPS distribution
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@ -417,6 +422,45 @@ eV-Angstroms) as in EAM *setfl* files. Note that in Finnis/Sinclair,
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the phi(r) arrays are still symmetric, so only phi arrays for i >= j
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are listed.
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HE EAM files in the *potentials* directory of the LAMMPS distribution
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have an ".eam.he" suffix. They are formatted as follows:
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* lines 1,2,3 = comments (ignored)
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* line 4: Nelements Element1 Element2 ... ElementN
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* line 5: Nrho, drho, Nr, dr, cutoff, rhomax
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The 5-line header section is mostly identical to an EAM *setfl* file
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except that line 5 lists an additional value rhomax. Unlike *setfl*
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files where embedding energies F(rho) are always defined between rho = 0
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and rho = (Nrho -1)drho, F(rho) in HE EAM files are defined between
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rho = rhomin and rho = rhomax. Since drho = (rhomax - rhomin)/(Nrho - 1),
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rhomin = rhomax - (Nrho - 1)drho. The embedding energies F(rho) are
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listed for rho = rhomin, rhomin + drho, rhomin + 2drho, ..., rhomax.
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This gives users additional flexibility to define a negative rhomin and
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therefore an embedding energy function that works for both positive and
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negative electron densities.
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Following the header are Nelements sections, one for each element :math:`\beta`,
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each with the following format:
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* line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
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* embedding function F(rho) (Nrho values)
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* density function :math:`\rho_{1\beta} (r)` for element :math:`\beta` at element 1 (Nr values)
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* density function :math:`\rho_{2\beta} (r)` for element :math:`\beta` at element 2
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* ...
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* density function :math:`\rho_{N_{elem}\beta} (r)` for element :math:`\beta` at element :math:`N_{elem}`
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The units of these quantities in line 1 are the same as for *setfl*
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files. Note that the rho(r) arrays in Finnis/Sinclair can be
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asymmetric (:math:`\rho_{\alpha\beta} (r) \neq \rho_{\beta\alpha} (r)` )
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so there are Nelements\^2 of them listed in the file.
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Following the Nelements sections, Nr values for each pair potential
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phi(r) array are listed in the same manner (r\*phi, units of
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eV-Angstroms) as in EAM *setfl* files. Note that in Finnis/Sinclair,
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the phi(r) arrays are still symmetric, so only phi arrays for i >= j
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are listed.
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----------
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.. include:: accel_styles.rst
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@ -480,6 +524,10 @@ Daw, Baskes, Phys Rev B, 29, 6443 (1984).
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**(Finnis)** Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
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.. _Zhou6:
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**(Zhou6)** Zhou, Bartelt, Sills, Physical Review B, 38, 1 (2021).
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.. _Stukowski:
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**(Stukowski)** Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
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File diff suppressed because it is too large
Load Diff
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@ -63,6 +63,8 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
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z2r = nullptr;
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scale = nullptr;
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rhomax = rhomin = 0.0;
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frho_spline = nullptr;
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rhor_spline = nullptr;
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z2r_spline = nullptr;
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@ -42,7 +42,7 @@ class PairEAM : public Pair {
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// potentials in spline form used for force computation
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double dr,rdr,drho,rdrho,rhomax;
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double dr,rdr,drho,rdrho,rhomax,rhomin;
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double ***rhor_spline,***frho_spline,***z2r_spline;
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PairEAM(class LAMMPS *);
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@ -34,6 +34,7 @@ PairEAMFS::PairEAMFS(LAMMPS *lmp) : PairEAM(lmp)
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{
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one_coeff = 1;
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manybody_flag = 1;
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he_flag = 0;
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}
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/* ----------------------------------------------------------------------
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@ -118,7 +119,8 @@ void PairEAMFS::read_file(char *filename)
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// read potential file
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag);
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PotentialFileReader reader(lmp, filename, he_flag ? "eam/he" : "eam/fs",
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unit_convert_flag);
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// transparently convert units for supported conversions
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@ -149,12 +151,14 @@ void PairEAMFS::read_file(char *filename)
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//
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values = reader.next_values(5);
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if (he_flag) values = reader.next_values(6);
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else values = reader.next_values(5);
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file->nrho = values.next_int();
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file->drho = values.next_double();
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file->nr = values.next_int();
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file->dr = values.next_double();
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file->cut = values.next_double();
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if (he_flag) rhomax = values.next_double();
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if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
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error->one(FLERR,"Invalid EAM potential file");
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@ -202,6 +206,7 @@ void PairEAMFS::read_file(char *filename)
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MPI_Bcast(&file->nr, 1, MPI_INT, 0, world);
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MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&rhomax, 1, MPI_DOUBLE, 0, world);
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// allocate memory on other procs
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if (comm->me != 0) {
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@ -255,7 +260,8 @@ void PairEAMFS::file2array()
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nr = fs->nr;
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drho = fs->drho;
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dr = fs->dr;
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rhomax = (nrho-1) * drho;
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if (he_flag) rhomin = rhomax - (nrho-1) * drho;
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else rhomax = (nrho-1) * drho;
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// ------------------------------------------------------------------
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// setup frho arrays
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@ -35,6 +35,7 @@ class PairEAMFS : virtual public PairEAM {
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protected:
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void read_file(char *);
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void file2array();
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int he_flag;
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};
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}
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@ -0,0 +1,238 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors: Xiaowng Zhou (Sandia)
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------------------------------------------------------------------------- */
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#include "pair_eam_he.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "force.h"
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#include "memory.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairEAMHE::PairEAMHE(LAMMPS *lmp) : PairEAMFS(lmp), PairEAM(lmp)
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{
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he_flag = 1;
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}
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void PairEAMHE::compute(int eflag, int vflag)
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{
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int i,j,ii,jj,m,inum,jnum,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r,p,rhoip,rhojp,z2,z2p,recip,phip,psip,phi;
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double *coeff;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = 0.0;
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ev_init(eflag,vflag);
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// grow energy and fp arrays if necessary
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// need to be atom->nmax in length
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if (atom->nmax > nmax) {
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memory->destroy(rho);
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memory->destroy(fp);
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memory->destroy(numforce);
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nmax = atom->nmax;
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memory->create(rho,nmax,"pair:rho");
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memory->create(fp,nmax,"pair:fp");
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memory->create(numforce,nmax,"pair:numforce");
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}
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double **x = atom->x;
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double **f = atom->f;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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int nall = nlocal + atom->nghost;
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int newton_pair = force->newton_pair;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// zero out density
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if (newton_pair) {
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for (i = 0; i < nall; i++) rho[i] = 0.0;
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} else for (i = 0; i < nlocal; i++) rho[i] = 0.0;
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// rho = density at each atom
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// loop over neighbors of my atoms
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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if (rsq < cutforcesq) {
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jtype = type[j];
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p = sqrt(rsq)*rdr + 1.0;
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m = static_cast<int> (p);
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m = MIN(m,nr-1);
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p -= m;
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p = MIN(p,1.0);
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coeff = rhor_spline[type2rhor[jtype][itype]][m];
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rho[i] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
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if (newton_pair || j < nlocal) {
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coeff = rhor_spline[type2rhor[itype][jtype]][m];
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rho[j] += ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
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}
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}
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}
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}
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// communicate and sum densities
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if (newton_pair) comm->reverse_comm_pair(this);
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// fp = derivative of embedding energy at each atom
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// phi = embedding energy at each atom
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// if rho > rhomax or rho < rhomin (i.e., table is exceeded),
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// add linear term to conserve energy
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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p = (rho[i]-rhomin)*rdrho + 1.0;
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m = static_cast<int> (p);
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if (m < 2) {
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m = 2;
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} else if (m > nrho-1) {
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m = nrho-1;
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}
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p -= m;
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if (p < -1.0) {
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p = -1.0;
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} else if (p > 1.0) {
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p = 1.0;
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}
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coeff = frho_spline[type2frho[type[i]]][m];
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fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
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if (eflag) {
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phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
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if (rho[i] < rhomin) {
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phi += fp[i] * (rho[i]-rhomin);
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} else if (rho[i] > rhomax) {
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phi += fp[i] * (rho[i]-rhomax);
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}
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phi *= scale[type[i]][type[i]];
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if (eflag_global) eng_vdwl += phi;
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if (eflag_atom) eatom[i] += phi;
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}
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}
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// communicate derivative of embedding function
|
||||
|
||||
comm->forward_comm_pair(this);
|
||||
embedstep = update->ntimestep;
|
||||
|
||||
// compute forces on each atom
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
numforce[i] = 0;
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
|
||||
delx = xtmp - x[j][0];
|
||||
dely = ytmp - x[j][1];
|
||||
delz = ztmp - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
|
||||
if (rsq < cutforcesq) {
|
||||
++numforce[i];
|
||||
jtype = type[j];
|
||||
r = sqrt(rsq);
|
||||
p = r*rdr + 1.0;
|
||||
m = static_cast<int> (p);
|
||||
m = MIN(m,nr-1);
|
||||
p -= m;
|
||||
p = MIN(p,1.0);
|
||||
|
||||
// rhoip = derivative of (density at atom j due to atom i)
|
||||
// rhojp = derivative of (density at atom i due to atom j)
|
||||
// phi = pair potential energy
|
||||
// phip = phi'
|
||||
// z2 = phi * r
|
||||
// z2p = (phi * r)' = (phi' r) + phi
|
||||
// psip needs both fp[i] and fp[j] terms since r_ij appears in two
|
||||
// terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
|
||||
// hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
|
||||
// scale factor can be applied by thermodynamic integration
|
||||
|
||||
coeff = rhor_spline[type2rhor[itype][jtype]][m];
|
||||
rhoip = (coeff[0]*p + coeff[1])*p + coeff[2];
|
||||
coeff = rhor_spline[type2rhor[jtype][itype]][m];
|
||||
rhojp = (coeff[0]*p + coeff[1])*p + coeff[2];
|
||||
coeff = z2r_spline[type2z2r[itype][jtype]][m];
|
||||
z2p = (coeff[0]*p + coeff[1])*p + coeff[2];
|
||||
z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
|
||||
|
||||
recip = 1.0/r;
|
||||
phi = z2*recip;
|
||||
phip = z2p*recip - phi*recip;
|
||||
psip = fp[i]*rhojp + fp[j]*rhoip + phip;
|
||||
fpair = -scale[itype][jtype]*psip*recip;
|
||||
|
||||
f[i][0] += delx*fpair;
|
||||
f[i][1] += dely*fpair;
|
||||
f[i][2] += delz*fpair;
|
||||
if (newton_pair || j < nlocal) {
|
||||
f[j][0] -= delx*fpair;
|
||||
f[j][1] -= dely*fpair;
|
||||
f[j][2] -= delz*fpair;
|
||||
}
|
||||
|
||||
if (eflag) evdwl = scale[itype][jtype]*phi;
|
||||
if (evflag) ev_tally(i,j,nlocal,newton_pair,
|
||||
evdwl,0.0,fpair,delx,dely,delz);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,65 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
|
||||
PairStyle(eam/he,PairEAMHE)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_EAM_HE_H
|
||||
#define LMP_PAIR_EAM_HE_H
|
||||
|
||||
#include "pair_eam_fs.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairEAMHE : public PairEAMFS {
|
||||
public:
|
||||
PairEAMHE(class LAMMPS *);
|
||||
virtual ~PairEAMHE() {}
|
||||
|
||||
protected:
|
||||
void compute(int, int);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Incorrect args for pair coefficients
|
||||
|
||||
Self-explanatory. Check the input script or data file.
|
||||
|
||||
E: No matching element in EAM potential file
|
||||
|
||||
The EAM potential file does not contain elements that match the
|
||||
requested elements.
|
||||
|
||||
E: Cannot open EAM potential file %s
|
||||
|
||||
The specified EAM potential file cannot be opened. Check that the
|
||||
path and name are correct.
|
||||
|
||||
E: Incorrect element names in EAM potential file
|
||||
|
||||
The element names in the EAM file do not match those requested.
|
||||
|
||||
E: Invalid EAM potential file
|
||||
|
||||
UNDOCUMENTED
|
||||
|
||||
*/
|
||||
|
|
@ -0,0 +1,89 @@
|
|||
---
|
||||
lammps_version: 24 Dec 2020
|
||||
date_generated: Wed Jan 13 22:16:02 202
|
||||
epsilon: 5e-12
|
||||
prerequisites: ! |
|
||||
pair eam/he
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.metal
|
||||
pair_style: eam/he
|
||||
pair_coeff: ! |
|
||||
* * PdHHe.eam.he Pd He
|
||||
extract: ! ""
|
||||
natoms: 32
|
||||
init_vdwl: -15.3146152609365
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.0127679615895376e+02 9.3559970433415444e+01 9.1432412459889193e+01 4.0035576925472673e+00 -9.7686923241135581e-01 2.8980241224200443e+00
|
||||
init_forces: ! |2
|
||||
1 1.2005847856522014e+00 2.2040396377071869e+00 -1.0711805842453261e+00
|
||||
2 -1.5935390465573379e-01 -8.3057674140080351e-01 3.5885201320339977e-01
|
||||
3 -8.3922102051696701e-02 4.1053523947712707e+00 3.2379570522514384e-01
|
||||
4 9.6680271004438867e-01 -6.0272944088190550e-01 1.7088406391974090e-01
|
||||
5 -1.5118032750014099e-01 4.8152982355843301e+00 -2.3396251503834162e-01
|
||||
6 6.9769996639420007e-01 2.1986594375389688e+00 3.7782787462812606e-01
|
||||
7 -1.9293747297385899e+00 2.3965302429887498e+00 5.3526894592078611e-01
|
||||
8 -5.7898968354416502e-01 -1.7424269600946102e-01 4.6553500563912831e-01
|
||||
9 -1.9170501143342826e+00 -1.5811474204082574e+00 -1.5153955037081890e+00
|
||||
10 -1.0389874633978984e+00 -1.0136677465869111e+00 -2.8606245342679020e+00
|
||||
11 -6.8937210559650852e-01 -4.9861949626741522e+00 1.7468278589450823e+00
|
||||
12 -1.0247245841335400e+00 -2.9144176183755111e+00 1.0162869145592908e+00
|
||||
13 8.8392380716960872e-01 -2.1032444766660849e-01 -4.5408294970791102e-01
|
||||
14 3.9708226038326155e-01 -7.8680161984030961e-01 -1.9977901194159892e-01
|
||||
15 -7.8687732774064545e-02 -2.1157301146984339e-01 3.4042801915998766e-01
|
||||
16 4.0325457730206029e+00 -2.3548979291247609e+00 9.2949967143894952e-01
|
||||
17 7.4997446543261548e-01 2.0845833390037725e+00 1.7238817466288217e+00
|
||||
18 -2.1412087035667221e-01 -5.6906054172322229e-01 -5.2781467006833294e-01
|
||||
19 -3.0256742141254084e-01 6.0688322127888294e-01 -9.1127162282408275e-02
|
||||
20 2.3174481031809935e-01 3.0892939020181726e-01 -3.7137738763066941e-01
|
||||
21 1.1702211057625094e+00 4.2920154821923315e+00 1.3460541385609648e+00
|
||||
22 3.8027613826247031e-02 4.3239633632972230e-01 -3.8188409283423194e-02
|
||||
23 1.4000432801696054e+00 1.0040601640391840e+00 -2.4122350019076917e+00
|
||||
24 -1.5604155772955447e-01 3.4572668285914510e-01 -2.8556703863036959e-01
|
||||
25 -2.9449464597969849e-01 -3.4630638648128692e-01 1.1805865362173559e-01
|
||||
26 -1.8108866036308173e+00 -1.8950909756776353e+00 3.3196635723271326e+00
|
||||
27 -7.7538420123902196e-01 -1.2937697587184989e+00 -9.6725767253143236e-01
|
||||
28 -3.5707629120214823e-01 -2.8995606245962768e-01 -1.2007211500278167e-01
|
||||
29 3.6987879522593697e-01 -4.9287949481541249e-01 5.4972323630766012e-02
|
||||
30 1.1712105233973889e-01 -6.9110122964840481e-01 9.5437848811806628e-02
|
||||
31 1.9388288555816860e-01 -2.0146460156127194e-01 -2.0863139798712499e-01
|
||||
32 -8.8731897202011578e-01 -3.3482718789714783e+00 -1.5659784019873610e+00
|
||||
run_vdwl: -15.3236335310355
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.0125543392557182e+02 9.3539230810233988e+01 9.1388997082229878e+01 4.0040941706030253e+00 -9.7826716756924303e-01 2.9018476991088571e+00
|
||||
run_forces: ! |2
|
||||
1 1.1949883047712304e+00 2.2060858143622002e+00 -1.0733885545165418e+00
|
||||
2 -1.5963527935293531e-01 -8.3496477000211577e-01 3.6354718487355586e-01
|
||||
3 -8.4458087648033864e-02 4.1335068175946956e+00 3.2562083254074076e-01
|
||||
4 9.7516402928123347e-01 -6.1050193540570252e-01 1.7035859794498676e-01
|
||||
5 -1.5399721579534215e-01 4.8120569088649683e+00 -2.3294021119313149e-01
|
||||
6 6.9813149221746262e-01 2.1977391468237610e+00 3.7752101367086355e-01
|
||||
7 -1.9335938530288574e+00 2.3989898112356141e+00 5.3226592065468015e-01
|
||||
8 -5.8346129298071359e-01 -1.7815682091755050e-01 4.6582930751668622e-01
|
||||
9 -1.9172329351091069e+00 -1.5829627245185132e+00 -1.5163042130781048e+00
|
||||
10 -1.0334176082685609e+00 -1.0148545000176199e+00 -2.8584769425899079e+00
|
||||
11 -6.8756244404382794e-01 -4.9891360565883884e+00 1.7443920243481270e+00
|
||||
12 -1.0236334662680082e+00 -2.9150791430800980e+00 1.0158839648906106e+00
|
||||
13 8.8312645129364897e-01 -2.1071143805836662e-01 -4.5244072317123446e-01
|
||||
14 3.9927871470591697e-01 -7.8979672016550584e-01 -2.0106817979273284e-01
|
||||
15 -7.8923521050882781e-02 -2.1032668862489418e-01 3.3903131601122610e-01
|
||||
16 4.0274555753165444e+00 -2.3555929271854597e+00 9.2684665883544881e-01
|
||||
17 7.5117151275169469e-01 2.0849083749786277e+00 1.7261549167735377e+00
|
||||
18 -2.1494836879728668e-01 -5.7509260272248663e-01 -5.3373034744908598e-01
|
||||
19 -3.0249976756523766e-01 6.0674463278548640e-01 -9.1809428603960672e-02
|
||||
20 2.3156742504597116e-01 3.0887145855490367e-01 -3.7127049070468199e-01
|
||||
21 1.1686499084188677e+00 4.2891627780548545e+00 1.3459230037755703e+00
|
||||
22 3.8179702424449569e-02 4.3243601345801236e-01 -3.8079863481504578e-02
|
||||
23 1.4067770990537660e+00 1.0070141778822215e+00 -2.4069585948142982e+00
|
||||
24 -1.5591693014836788e-01 3.4568121542161234e-01 -2.8546260901671355e-01
|
||||
25 -2.9429104311734711e-01 -3.4618233584978003e-01 1.1804410855998390e-01
|
||||
26 -1.8072996525588660e+00 -1.8933503719653344e+00 3.3208542120004427e+00
|
||||
27 -7.7461160804433704e-01 -1.2927908441630280e+00 -9.6864680654489232e-01
|
||||
28 -3.5780846246953718e-01 -2.8988724628268286e-01 -1.1924240028778682e-01
|
||||
29 3.6970648233559189e-01 -4.9268726775164107e-01 5.5185028378882096e-02
|
||||
30 1.1705695741665428e-01 -6.9122064837750197e-01 9.5592509524696681e-02
|
||||
31 1.9349589373949760e-01 -1.9991899011439837e-01 -2.0661879538790651e-01
|
||||
32 -8.9145801252527535e-01 -3.3499831182258872e+00 -1.5666124396675569e+00
|
||||
...
|
||||
|
|
@ -0,0 +1,90 @@
|
|||
---
|
||||
lammps_version: 24 Dec 2020
|
||||
date_generated: Wed Jan 13 22:16:02 202
|
||||
epsilon: 7.5e-12
|
||||
prerequisites: ! |
|
||||
pair eam/he
|
||||
pre_commands: ! |
|
||||
variable units index real
|
||||
post_commands: ! ""
|
||||
input_file: in.metal
|
||||
pair_style: eam/he
|
||||
pair_coeff: ! |
|
||||
* * PdHHe.eam.he Pd He
|
||||
extract: ! ""
|
||||
natoms: 32
|
||||
init_vdwl: -353.163435640974
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
2.3354985203865667e+03 2.1575442826183294e+03 2.1084816277194832e+03 9.2324238343315059e+01 -2.2527140800613445e+01 6.6830027278251166e+01
|
||||
init_forces: ! |2
|
||||
1 2.7686144278186653e+01 5.0826364063289034e+01 -2.4702012350837244e+01
|
||||
2 -3.6747885266547895e+00 -1.9153555643332677e+01 8.2753244342250110e+00
|
||||
3 -1.9352897465461538e+00 9.4671680061884146e+01 7.4669067263334208e+00
|
||||
4 2.2295001268309708e+01 -1.3899271805198000e+01 3.9406803293404700e+00
|
||||
5 -3.4863013501526918e+00 1.1104342091130563e+02 -5.3953040422049119e+00
|
||||
6 1.6089344262331657e+01 5.0702293693679884e+01 8.7129182164280419e+00
|
||||
7 -4.4492440494497494e+01 5.5265303098423985e+01 1.2343595755584241e+01
|
||||
8 -1.3351819967863772e+01 -4.0181322292175965e+00 1.0735492808756252e+01
|
||||
9 -4.4208228097061294e+01 -3.6462127564548197e+01 -3.4945852267642280e+01
|
||||
10 -2.3959621310073842e+01 -2.3375734739886113e+01 -6.5967572243087659e+01
|
||||
11 -1.5897299220341502e+01 -1.1498439326030027e+02 4.0282809435768357e+01
|
||||
12 -2.3630711483916183e+01 -6.7208070295011467e+01 2.3436134191253181e+01
|
||||
13 2.0383768267501306e+01 -4.8501972313137021e+00 -1.0471402111803629e+01
|
||||
14 9.1569349225997474e+00 -1.8144077307608963e+01 -4.6070136940518891e+00
|
||||
15 -1.8145823173352931e+00 -4.8789897980772752e+00 7.8504570168111005e+00
|
||||
16 9.2992719393484805e+01 -5.4305239084580101e+01 2.1434772718702309e+01
|
||||
17 1.7294822908857860e+01 4.8071636233680366e+01 3.9753659488339430e+01
|
||||
18 -4.9377448227825411e+00 -1.3122848506373817e+01 -1.2171696062028875e+01
|
||||
19 -6.9773708472871210e+00 1.3995060261579386e+01 -2.1014423910442734e+00
|
||||
20 5.3441625538361990e+00 7.1240813402889511e+00 -8.5641664449490893e+00
|
||||
21 2.6985941150269763e+01 9.8976233335854843e+01 3.1040747418937880e+01
|
||||
22 8.7693765199327156e-01 9.9712969013523196e+00 -8.8064568351232408e-01
|
||||
23 3.2285766664472092e+01 2.3154178611774061e+01 -5.5627463461007146e+01
|
||||
24 -3.5984039880587519e+00 7.9726471106807173e+00 -6.5853326871205784e+00
|
||||
25 -6.7912082138528707e+00 -7.9860153944650030e+00 2.7224973667181924e+00
|
||||
26 -4.1760039256471202e+01 -4.3701838304071202e+01 7.6553264473163750e+01
|
||||
27 -1.7880785366498504e+01 -2.9835040915646299e+01 -2.2305492953037302e+01
|
||||
28 -8.2343753100058397e+00 -6.6865459861976770e+00 -2.7689288915546530e+00
|
||||
29 8.5296080813687887e+00 -1.1366071741285882e+01 1.2676919627309815e+00
|
||||
30 2.7008757664122220e+00 -1.5937173770267322e+01 2.2008491889792485e+00
|
||||
31 4.4710457826753673e+00 -4.6458843160683996e+00 -4.8111545762194012e+00
|
||||
32 -2.0462062632899592e+01 -7.7212987730343386e+01 -3.6112321671970648e+01
|
||||
run_vdwl: -353.230598025017
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
2.3352018947327042e+03 2.1575803047701361e+03 2.1079997407908877e+03 9.2286943467903825e+01 -2.2591362673321409e+01 6.6981941401935686e+01
|
||||
run_forces: ! |2
|
||||
1 2.7570840184953529e+01 5.0878936563954468e+01 -2.4745193716885819e+01
|
||||
2 -3.6751057733124783e+00 -1.9167341173087838e+01 8.2931871358142466e+00
|
||||
3 -1.9458273195805660e+00 9.4745013001500453e+01 7.4613246126708113e+00
|
||||
4 2.2322999682742939e+01 -1.3910836126089546e+01 3.9444558071725182e+00
|
||||
5 -3.5611755339443869e+00 1.1098583048019351e+02 -5.3589546434886657e+00
|
||||
6 1.6098529359830774e+01 5.0681471667414634e+01 8.7065695410635300e+00
|
||||
7 -4.4532333454110486e+01 5.5329574524982760e+01 1.2275125678150991e+01
|
||||
8 -1.3365798458276837e+01 -4.0311665119688325e+00 1.0738893622536514e+01
|
||||
9 -4.4219909611484340e+01 -3.6506027825529728e+01 -3.4970646977778003e+01
|
||||
10 -2.3838805073020580e+01 -2.3388505371089686e+01 -6.5920271795280030e+01
|
||||
11 -1.5863107119046816e+01 -1.1501474143750076e+02 4.0236861649778703e+01
|
||||
12 -2.3597639915238879e+01 -6.7219256881236532e+01 2.3428611972869568e+01
|
||||
13 2.0372282061050672e+01 -4.8599967847476790e+00 -1.0435173423332810e+01
|
||||
14 9.1868968538149876e+00 -1.8180822851027013e+01 -4.6226879613716969e+00
|
||||
15 -1.8187982708833512e+00 -4.8633248636475823e+00 7.8331412550634454e+00
|
||||
16 9.2883964220226872e+01 -5.4312212635591663e+01 2.1376066838247318e+01
|
||||
17 1.7335571325471630e+01 4.8086629272887443e+01 3.9799611586568851e+01
|
||||
18 -4.9380025631152833e+00 -1.3140883981374724e+01 -1.2192856535881621e+01
|
||||
19 -6.9765790243039625e+00 1.3993117559236460e+01 -2.1082447485751517e+00
|
||||
20 5.3413030155749288e+00 7.1244381338347607e+00 -8.5630059362592803e+00
|
||||
21 2.6939069851048053e+01 9.8929039552947501e+01 3.1025635765431552e+01
|
||||
22 8.7771899094057326e-01 9.9759331856305540e+00 -8.7675403015085085e-01
|
||||
23 3.2451609933852048e+01 2.3224549699639688e+01 -5.5509981817200973e+01
|
||||
24 -3.5964621834607793e+00 7.9732311561843838e+00 -6.5839559665478173e+00
|
||||
25 -6.7879787318782503e+00 -7.9847098239766732e+00 2.7230073490545976e+00
|
||||
26 -4.1688921616984544e+01 -4.3653314583134815e+01 7.6583618010794297e+01
|
||||
27 -1.7863754347437737e+01 -2.9811723761490370e+01 -2.2339924855988965e+01
|
||||
28 -8.2430574229283415e+00 -6.6852368720976481e+00 -2.7583576098041354e+00
|
||||
29 8.5269603298722565e+00 -1.1364005508745327e+01 1.2731276160949609e+00
|
||||
30 2.6994843727982003e+00 -1.5940803816308822e+01 2.2046514286792602e+00
|
||||
31 4.4654048480426765e+00 -4.6271939008948024e+00 -4.7862215560852475e+00
|
||||
32 -2.0559378611212470e+01 -7.7265660088866639e+01 -3.6131658295360147e+01
|
||||
...
|
||||
Loading…
Reference in New Issue