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test: add tests for fixed_axes in cell-relax
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‎tests/integrate/109_PW_CR_fix_a/INPUT‎

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INPUT_PARAMETERS
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#Parameters (General)
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suffix autotest
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pseudo_dir ../tools/PP_ORB/
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ntype 1
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nbands 8
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calculation cell-relax
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#Parameters (Accuracy)
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ecutwfc 20
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niter 20
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basis_type pw
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nstep 2
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stress 1
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stress_thr 1e-6
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force 1
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force_thr_ev 1.0e-3
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mixing_type pulay
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mixing_beta 0.7
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mixing_gg0 1.5
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fixed_axes a

‎tests/integrate/109_PW_CR_fix_a/KPT‎

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K_POINTS
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0
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Gamma
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2 2 2 0 0 0

‎tests/integrate/109_PW_CR_fix_a/README‎

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This test for: cell-relax
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*fix a axe
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*Si-deformation
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*PW
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*kpoints 2*2*2
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*sg15 pseudopotential
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*smearing gauss
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*ks_solver cg
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*mixing_type pulay-kerker
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*mixing_beta 0.7

‎tests/integrate/109_PW_CR_fix_a/STRU‎

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ATOMIC_SPECIES
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Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential
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NUMERICAL_ORBITAL
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../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
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LATTICE_CONSTANT
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10.21 #Lattice constant
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LATTICE_VECTORS
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0.5 0.5 0.0 #Lattice vector 1
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0.5 0.0 0.5 #Lattice vector 2
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0.0 0.5 0.5 #Lattice vector 3
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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Si #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 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
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0.25 0.25 0.25 0 0 0

‎tests/integrate/109_PW_CR_fix_a/jd‎

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test cell-relax for the fixed a axe

‎tests/integrate/109_PW_CR_fix_a/result.ref‎

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etotref -211.8207678645103726
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etotperatomref -105.9103839323
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totalforceref 0.046640
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totalstressref 355.693369
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totaltimeref +1.58581

‎tests/integrate/109_PW_CR_fix_ab/INPUT‎

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INPUT_PARAMETERS
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#Parameters (General)
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suffix autotest
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pseudo_dir ../tools/PP_ORB/
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ntype 1
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nbands 8
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calculation cell-relax
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#Parameters (Accuracy)
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ecutwfc 20
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niter 20
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basis_type pw
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nstep 2
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stress 1
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stress_thr 1e-6
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force 1
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force_thr_ev 1.0e-3
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mixing_type pulay
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mixing_beta 0.7
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mixing_gg0 1.5
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fixed_axes ab

‎tests/integrate/109_PW_CR_fix_ab/KPT‎

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K_POINTS
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0
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Gamma
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2 2 2 0 0 0

‎tests/integrate/109_PW_CR_fix_ab/README‎

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This test for: cell-relax
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*fix ab axe
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*Si-deformation
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*PW
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*kpoints 2*2*2
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*sg15 pseudopotential
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*smearing gauss
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*ks_solver cg
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*mixing_type pulay-kerker
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*mixing_beta 0.7

‎tests/integrate/109_PW_CR_fix_ab/STRU‎

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ATOMIC_SPECIES
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Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential
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NUMERICAL_ORBITAL
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../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
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LATTICE_CONSTANT
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10.21 #Lattice constant
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LATTICE_VECTORS
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0.5 0.5 0.0 #Lattice vector 1
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0.5 0.0 0.5 #Lattice vector 2
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0.0 0.5 0.5 #Lattice vector 3
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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Si #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 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
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0.25 0.25 0.25 0 0 0

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