forked from lijiext/lammps
Merge pull request #1686 from cusentino/snap-WBe-example
Added W-Be example to example/snap folder
This commit is contained in:
Axel Kohlmeyer
GitHub
commit
d84cbe49a4
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@ -99,12 +99,11 @@ pour: pouring of granular particles into a 3d box, then chute flow
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prd: parallel replica dynamics of vacancy diffusion in bulk Si
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python: use of PYTHON package to invoke Python code from input script
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qeq: use of QEQ package for charge equilibration
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reax: RDX and TATB models using the ReaxFF
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reax: RDX and TATB and several other models using ReaxFF
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rigid: rigid bodies modeled as independent or coupled
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shear: sideways shear applied to 2d solid, with and without a void
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snap: use of SNAP potential for Ta
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snap: examples for using several bundled SNAP potentials
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srd: stochastic rotation dynamics (SRD) particles as solvent
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snap: NVE dynamics for BCC tantalum crystal using SNAP potential
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steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom
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streitz: Streitz-Mintmire potential for Al2O3
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tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si
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@ -0,0 +1 @@
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../../potentials/WBe_Wood_PRB2019.snap
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@ -0,0 +1 @@
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../../potentials/WBe_Wood_PRB2019.snapcoeff
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@ -0,0 +1 @@
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../../potentials/WBe_Wood_PRB2019.snapparam
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@ -1,11 +1,11 @@
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# Demonstrate SNAP Ta potential
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# Demonstrate SNAP Mo potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.160
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,12 +13,12 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 183.84
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@ -28,7 +28,7 @@ include Mo_Chen_PRM2017.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -5,7 +5,7 @@
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.316
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,12 +13,12 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 180.88
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@ -28,7 +28,7 @@ include Ta06A.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -1,11 +1,11 @@
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# Demonstrate SNAP Ta potential
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# Demonstrate SNAP W potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,12 +13,12 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 183.84
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@ -28,7 +28,7 @@ include W_2940_2017_2.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -0,0 +1,48 @@
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# Demonstrate SNAP W-Be potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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# generate the box and atom positions using a BCC lattice
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variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box
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mass 1 183.84
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mass 2 9.012182
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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group tungsten type 1
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group beryllium type 2
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# choose potential
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include WBe_Wood_PRB2019.snap
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# Setup output
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# Run MD
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velocity all create 300.0 4928459
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fix 1 all nve
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run ${nsteps}
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@ -1,11 +1,11 @@
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# Demonstrate SNAP Ta potential
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# Demonstrate SNAP W with tabulated He-He and W-He using hybrid pair style
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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units metal
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# generate the box and atom positions using a BCC lattice
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@ -13,25 +13,25 @@ variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 1 box
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mass 1 183.84
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mass 2 4.0026
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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group tungsten type 1
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group helium type 2
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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group tungsten type 1
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group helium type 2
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# choose potential
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include W_2940_2017_2_He_JW2013.snap
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# Setup output
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thermo 10
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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@ -0,0 +1,154 @@
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LAMMPS (7 Aug 2019)
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# Demonstrate SNAP W-Be potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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# generate the box and atom positions using a BCC lattice
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variable nx equal ${nrep}
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variable nx equal 4
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variable ny equal ${nrep}
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variable ny equal 4
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variable nz equal ${nrep}
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variable nz equal 4
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boundary p p p
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lattice bcc $a
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lattice bcc 3.1803
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Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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region box block 0 4 0 ${ny} 0 ${nz}
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region box block 0 4 0 4 0 ${nz}
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region box block 0 4 0 4 0 4
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create_box 2 box
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Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 128 atoms
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create_atoms CPU = 0.000234842 secs
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mass 1 183.84
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mass 2 9.012182
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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5 settings made for type/fraction
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group tungsten type 1
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123 atoms in group tungsten
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group beryllium type 2
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5 atoms in group beryllium
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# choose potential
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include WBe_Wood_PRB2019.snap
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# Definition of SNAP+ZBL potential.
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variable zblcutinner equal 4
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variable zblcutouter equal 4.8
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variable zblz1 equal 74
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variable zblz2 equal 4
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# Specify hybrid with SNAP and ZBL
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
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pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
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pair_style hybrid/overlay zbl 4 4.8 snap
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pair_coeff 1 1 zbl ${zblz1} ${zblz1}
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pair_coeff 1 1 zbl 74 ${zblz1}
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pair_coeff 1 1 zbl 74 74
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pair_coeff 1 2 zbl ${zblz1} ${zblz2}
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pair_coeff 1 2 zbl 74 ${zblz2}
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pair_coeff 1 2 zbl 74 4
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pair_coeff 2 2 zbl ${zblz2} ${zblz2}
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pair_coeff 2 2 zbl 4 ${zblz2}
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pair_coeff 2 2 zbl 4 4
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pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
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SNAP Element = W, Radius 0.5, Weight 1
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SNAP Element = Be, Radius 0.417932, Weight 0.959049
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SNAP keyword rcutfac 4.8123
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SNAP keyword twojmax 8
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SNAP keyword rfac0 0.99363
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SNAP keyword rmin0 0
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SNAP keyword bzeroflag 1
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SNAP keyword quadraticflag 0
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# Setup output
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# Run MD
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velocity all create 300.0 4928459
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fix 1 all nve
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run ${nsteps}
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run 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.8123
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ghost atom cutoff = 5.8123
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binsize = 2.90615, bins = 5 5 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair zbl, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) pair snap, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -8.5980876 0 -8.5596125 -35284.855
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10 299.29029 -8.5979965 0 -8.5596125 -35299.259
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20 288.99334 -8.5966759 0 -8.5596124 -35004.093
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30 269.91027 -8.5942284 0 -8.5596123 -34447.077
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40 243.57361 -8.5908505 0 -8.5596121 -33687.105
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50 212.21385 -8.5868284 0 -8.5596119 -32821.864
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60 178.77144 -8.5825391 0 -8.5596116 -31971.17
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70 146.71854 -8.578428 0 -8.5596113 -31245.51
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80 119.50956 -8.5749383 0 -8.5596111 -30724.137
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90 99.872785 -8.5724197 0 -8.559611 -30440.244
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100 89.604584 -8.5711027 0 -8.5596109 -30392.805
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Loop time of 3.16831 on 1 procs for 100 steps with 128 atoms
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Performance: 1.364 ns/day, 17.602 hours/ns, 31.563 timesteps/s
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199.5% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.1672 | 3.1672 | 3.1672 | 0.0 | 99.97
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Neigh | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01
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Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01
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Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01
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Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00
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Other | | 0.0001433 | | | 0.00
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Nlocal: 128 ave 128 max 128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 727 ave 727 max 727 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3710 ave 3710 max 3710 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 7420 ave 7420 max 7420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7420
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Ave neighs/atom = 57.9688
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:03
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@ -0,0 +1,154 @@
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LAMMPS (7 Aug 2019)
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# Demonstrate SNAP W-Be potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.1803
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units metal
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# generate the box and atom positions using a BCC lattice
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variable nx equal ${nrep}
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variable nx equal 4
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variable ny equal ${nrep}
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variable ny equal 4
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variable nz equal ${nrep}
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variable nz equal 4
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boundary p p p
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lattice bcc $a
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lattice bcc 3.1803
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Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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region box block 0 4 0 ${ny} 0 ${nz}
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region box block 0 4 0 4 0 ${nz}
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region box block 0 4 0 4 0 4
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create_box 2 box
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Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 128 atoms
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create_atoms CPU = 0.000317097 secs
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mass 1 183.84
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mass 2 9.012182
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set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
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5 settings made for type/fraction
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group tungsten type 1
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123 atoms in group tungsten
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group beryllium type 2
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5 atoms in group beryllium
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# choose potential
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include WBe_Wood_PRB2019.snap
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# Definition of SNAP+ZBL potential.
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variable zblcutinner equal 4
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variable zblcutouter equal 4.8
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variable zblz1 equal 74
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variable zblz2 equal 4
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# Specify hybrid with SNAP and ZBL
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
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pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
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pair_style hybrid/overlay zbl 4 4.8 snap
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pair_coeff 1 1 zbl ${zblz1} ${zblz1}
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pair_coeff 1 1 zbl 74 ${zblz1}
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pair_coeff 1 1 zbl 74 74
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pair_coeff 1 2 zbl ${zblz1} ${zblz2}
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pair_coeff 1 2 zbl 74 ${zblz2}
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pair_coeff 1 2 zbl 74 4
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pair_coeff 2 2 zbl ${zblz2} ${zblz2}
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pair_coeff 2 2 zbl 4 ${zblz2}
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pair_coeff 2 2 zbl 4 4
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pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
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SNAP Element = W, Radius 0.5, Weight 1
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SNAP Element = Be, Radius 0.417932, Weight 0.959049
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SNAP keyword rcutfac 4.8123
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SNAP keyword twojmax 8
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SNAP keyword rfac0 0.99363
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SNAP keyword rmin0 0
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SNAP keyword bzeroflag 1
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SNAP keyword quadraticflag 0
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# Setup output
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# Run MD
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velocity all create 300.0 4928459
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fix 1 all nve
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run ${nsteps}
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run 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.8123
|
||||
ghost atom cutoff = 5.8123
|
||||
binsize = 2.90615, bins = 5 5 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair zbl, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair snap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.167 | 4.167 | 4.167 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -8.5980876 0 -8.5596125 -35284.855
|
||||
10 296.24946 -8.5976065 0 -8.5596124 -35140.29
|
||||
20 282.27904 -8.5958147 0 -8.5596123 -34710.3
|
||||
30 259.54978 -8.5928995 0 -8.5596121 -34060.43
|
||||
40 230.41412 -8.5891626 0 -8.5596119 -33258.275
|
||||
50 197.85135 -8.5849861 0 -8.5596116 -32389.527
|
||||
60 165.21732 -8.5808005 0 -8.5596113 -31550.426
|
||||
70 135.94024 -8.5770455 0 -8.5596111 -30839.006
|
||||
80 113.06617 -8.5741117 0 -8.5596109 -30339.177
|
||||
90 98.542347 -8.572249 0 -8.5596109 -30094.29
|
||||
100 92.524343 -8.5714774 0 -8.5596111 -30091.988
|
||||
Loop time of 0.813674 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 5.309 ns/day, 4.520 hours/ns, 122.899 timesteps/s
|
||||
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.79079 | 0.79788 | 0.80888 | 0.8 | 98.06
|
||||
Neigh | 7.1049e-05 | 8.0049e-05 | 9.2983e-05 | 0.0 | 0.01
|
||||
Comm | 0.0041246 | 0.01515 | 0.022235 | 5.5 | 1.86
|
||||
Output | 0.000144 | 0.00017095 | 0.00024796 | 0.0 | 0.02
|
||||
Modify | 4.4823e-05 | 5.8889e-05 | 7.2718e-05 | 0.0 | 0.01
|
||||
Other | | 0.000338 | | | 0.04
|
||||
|
||||
Nlocal: 32 ave 37 max 28 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
Nghost: 431 ave 435 max 426 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 927 ave 1071 max 821 min
|
||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||
FullNghs: 1854 ave 2144 max 1624 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 7416
|
||||
Ave neighs/atom = 57.9375
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019)
|
||||
# Definition of SNAP+ZBL potential.
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
variable zblz1 equal 74
|
||||
variable zblz2 equal 4
|
||||
|
||||
# Specify hybrid with SNAP and ZBL
|
||||
|
||||
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
|
||||
pair_coeff 1 1 zbl ${zblz1} ${zblz1}
|
||||
pair_coeff 1 2 zbl ${zblz1} ${zblz2}
|
||||
pair_coeff 2 2 zbl ${zblz2} ${zblz2}
|
||||
pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
|
||||
|
||||
|
|
@ -0,0 +1,117 @@
|
|||
# LAMMPS SNAP coefficients for WBe
|
||||
|
||||
2 56
|
||||
W 0.5 1
|
||||
-0.000000000000 # B[0]
|
||||
-0.001487061994 # B[1, 0, 0, 0]
|
||||
0.075808306870 # B[2, 1, 0, 1]
|
||||
0.538735683870 # B[3, 1, 1, 2]
|
||||
-0.074148039366 # B[4, 2, 0, 2]
|
||||
0.602629813770 # B[5, 2, 1, 3]
|
||||
-0.147022424344 # B[6, 2, 2, 2]
|
||||
0.117756828488 # B[7, 2, 2, 4]
|
||||
-0.026490439049 # B[8, 3, 0, 3]
|
||||
-0.035162708767 # B[9, 3, 1, 4]
|
||||
0.064315385091 # B[10, 3, 2, 3]
|
||||
-0.131936948089 # B[11, 3, 2, 5]
|
||||
-0.021272860272 # B[12, 3, 3, 4]
|
||||
-0.091171134054 # B[13, 3, 3, 6]
|
||||
-0.024396224398 # B[14, 4, 0, 4]
|
||||
-0.059813132803 # B[15, 4, 1, 5]
|
||||
0.069585393203 # B[16, 4, 2, 4]
|
||||
-0.085344044181 # B[17, 4, 2, 6]
|
||||
-0.155425254597 # B[18, 4, 3, 5]
|
||||
-0.117031758367 # B[19, 4, 3, 7]
|
||||
-0.040956258020 # B[20, 4, 4, 4]
|
||||
-0.084465000389 # B[21, 4, 4, 6]
|
||||
-0.020367513630 # B[22, 4, 4, 8]
|
||||
-0.010730484318 # B[23, 5, 0, 5]
|
||||
-0.054777575658 # B[24, 5, 1, 6]
|
||||
0.050742893747 # B[25, 5, 2, 5]
|
||||
-0.004686334611 # B[26, 5, 2, 7]
|
||||
-0.116372907121 # B[27, 5, 3, 6]
|
||||
0.005542497708 # B[28, 5, 3, 8]
|
||||
-0.126526795635 # B[29, 5, 4, 5]
|
||||
-0.080163926221 # B[30, 5, 4, 7]
|
||||
-0.082426250179 # B[31, 5, 5, 6]
|
||||
-0.010558777281 # B[32, 5, 5, 8]
|
||||
-0.001939058038 # B[33, 6, 0, 6]
|
||||
-0.027907949962 # B[34, 6, 1, 7]
|
||||
0.049483908476 # B[35, 6, 2, 6]
|
||||
0.005103754385 # B[36, 6, 2, 8]
|
||||
-0.054751505141 # B[37, 6, 3, 7]
|
||||
-0.055556071011 # B[38, 6, 4, 6]
|
||||
-0.006026917619 # B[39, 6, 4, 8]
|
||||
-0.060889030109 # B[40, 6, 5, 7]
|
||||
-0.029977673973 # B[41, 6, 6, 6]
|
||||
-0.014987527280 # B[42, 6, 6, 8]
|
||||
-0.006697686658 # B[43, 7, 0, 7]
|
||||
0.017369624409 # B[44, 7, 1, 8]
|
||||
0.047864358817 # B[45, 7, 2, 7]
|
||||
-0.001989812679 # B[46, 7, 3, 8]
|
||||
0.000153530925 # B[47, 7, 4, 7]
|
||||
-0.003862356345 # B[48, 7, 5, 8]
|
||||
-0.009754314198 # B[49, 7, 6, 7]
|
||||
0.000777958970 # B[50, 7, 7, 8]
|
||||
-0.003031424287 # B[51, 8, 0, 8]
|
||||
0.015612715209 # B[52, 8, 2, 8]
|
||||
0.003210129646 # B[53, 8, 4, 8]
|
||||
-0.013088799947 # B[54, 8, 6, 8]
|
||||
0.001465970755 # B[55, 8, 8, 8]
|
||||
Be 0.417932 0.959049
|
||||
0.000000000000 # B[0]
|
||||
-0.000112143918 # B[1, 0, 0, 0]
|
||||
0.002449805180 # B[2, 1, 0, 1]
|
||||
0.189705916830 # B[3, 1, 1, 2]
|
||||
-0.019967429692 # B[4, 2, 0, 2]
|
||||
0.286015704682 # B[5, 2, 1, 3]
|
||||
0.072864063124 # B[6, 2, 2, 2]
|
||||
0.108748154196 # B[7, 2, 2, 4]
|
||||
-0.005203284351 # B[8, 3, 0, 3]
|
||||
0.043948598532 # B[9, 3, 1, 4]
|
||||
0.105425889093 # B[10, 3, 2, 3]
|
||||
0.060460134045 # B[11, 3, 2, 5]
|
||||
-0.003406205141 # B[12, 3, 3, 4]
|
||||
0.002306765306 # B[13, 3, 3, 6]
|
||||
-0.003845115174 # B[14, 4, 0, 4]
|
||||
0.029471162073 # B[15, 4, 1, 5]
|
||||
0.054901130330 # B[16, 4, 2, 4]
|
||||
0.010910192753 # B[17, 4, 2, 6]
|
||||
0.033885210622 # B[18, 4, 3, 5]
|
||||
0.008053439551 # B[19, 4, 3, 7]
|
||||
-0.001432298168 # B[20, 4, 4, 4]
|
||||
0.017478027729 # B[21, 4, 4, 6]
|
||||
-0.003402034990 # B[22, 4, 4, 8]
|
||||
-0.002655339820 # B[23, 5, 0, 5]
|
||||
0.012668749892 # B[24, 5, 1, 6]
|
||||
0.037521561888 # B[25, 5, 2, 5]
|
||||
-0.000682693314 # B[26, 5, 2, 7]
|
||||
0.008525913627 # B[27, 5, 3, 6]
|
||||
0.008977936348 # B[28, 5, 3, 8]
|
||||
0.006922732235 # B[29, 5, 4, 5]
|
||||
0.003031883044 # B[30, 5, 4, 7]
|
||||
-0.000345577975 # B[31, 5, 5, 6]
|
||||
-0.001041600679 # B[32, 5, 5, 8]
|
||||
-0.001407625493 # B[33, 6, 0, 6]
|
||||
0.004211558640 # B[34, 6, 1, 7]
|
||||
0.014450875461 # B[35, 6, 2, 6]
|
||||
-0.007033326252 # B[36, 6, 2, 8]
|
||||
0.004998742185 # B[37, 6, 3, 7]
|
||||
-0.002824617682 # B[38, 6, 4, 6]
|
||||
0.003831871934 # B[39, 6, 4, 8]
|
||||
-0.005700892700 # B[40, 6, 5, 7]
|
||||
0.000184422409 # B[41, 6, 6, 6]
|
||||
0.001592696824 # B[42, 6, 6, 8]
|
||||
-0.000804927645 # B[43, 7, 0, 7]
|
||||
0.008465358642 # B[44, 7, 1, 8]
|
||||
0.005460531160 # B[45, 7, 2, 7]
|
||||
-0.000639605094 # B[46, 7, 3, 8]
|
||||
-0.002403948393 # B[47, 7, 4, 7]
|
||||
-0.001267042453 # B[48, 7, 5, 8]
|
||||
0.003836940623 # B[49, 7, 6, 7]
|
||||
0.002333141437 # B[50, 7, 7, 8]
|
||||
-0.000665360637 # B[51, 8, 0, 8]
|
||||
-0.003460637865 # B[52, 8, 2, 8]
|
||||
-0.001598726043 # B[53, 8, 4, 8]
|
||||
0.001478744304 # B[54, 8, 6, 8]
|
||||
0.000806643203 # B[55, 8, 8, 8]
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
# required
|
||||
rcutfac 4.8123
|
||||
twojmax 8
|
||||
|
||||
# optional
|
||||
|
||||
rfac0 0.99363
|
||||
rmin0 0
|
||||
bzeroflag 1
|
||||
quadraticflag 0
|
||||
|
||||
Loading…
Reference in New Issue