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hongriTianqihongriTianqi
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<test> 803-814 12 lattice tests for pw base
<range> integrate
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‎tests/integrate/803_PW_LT_bcc/INPUT‎

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INPUT_PARAMETERS
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#Parameters (System)
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suffix autotest
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ntype 1
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nbands 4
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atom_file STRU
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kpoint_file KPT
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pseudo_dir ../tools/PP_ORB/
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calculation scf
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latname bcc
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#Parameters (PW)
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ecutwfc 25.0 # Rydberg
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#Parameters (electronic)
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basis_type pw
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dr2 1e-10
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force 1
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stress 1

‎tests/integrate/803_PW_LT_bcc/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/integrate/803_PW_LT_bcc/STRU‎

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#This is the atom file containing all the information
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#about the lattice structure.
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ATOMIC_SPECIES
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H 1.0008 H.pz-vbc.UPF
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LATTICE_CONSTANT
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10.0 #Lattice constant
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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H #Name of element
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0.0 #Magnetic for this element.
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2 #Number of atoms
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0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z
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0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z

‎tests/integrate/803_PW_LT_bcc/jd‎

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bcc (body centered cubic) for pw base

‎tests/integrate/803_PW_LT_bcc/result.ref‎

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etotref -30.6143733848838551
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etotperatomref -15.3071866924
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totalforceref 7.577414
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totalstressref 84.029872
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totaltimeref +0.29

‎tests/integrate/804_PW_LT_hexagonal/INPUT‎

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INPUT_PARAMETERS
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#Parameters (System)
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suffix autotest
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ntype 1
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nbands 4
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atom_file STRU
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kpoint_file KPT
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pseudo_dir ../tools/PP_ORB/
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calculation scf
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latname hexagonal
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#Parameters (PW)
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ecutwfc 25.0 # Rydberg
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#Parameters (electronic)
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basis_type pw
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dr2 1e-10
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force 1
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stress 1

‎tests/integrate/804_PW_LT_hexagonal/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/integrate/804_PW_LT_hexagonal/STRU‎

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#This is the atom file containing all the information
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#about the lattice structure.
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ATOMIC_SPECIES
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H 1.0008 H.pz-vbc.UPF
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LATTICE_CONSTANT
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10.0 #Lattice constant
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LATTICE_PARAMETERS
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2.0
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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H #Name of element
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0.0 #Magnetic for this element.
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2 #Number of atoms
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0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z
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0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z

‎tests/integrate/804_PW_LT_hexagonal/jd‎

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hexagonal for pw base

‎tests/integrate/804_PW_LT_hexagonal/result.ref‎

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etotref -30.3807460311799993
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etotperatomref -15.1903730156
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totalforceref 6.625358
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totalstressref 20.693987
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totaltimeref +0.57

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