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Merge branch 'ABACUS_2.2.0_beta' of https://github.com.cnpmjs.org/deepmodeling/abacus-develop into ABACUS_2.2.0_beta
2 parents 07adf22 + 41f8a71 commit 2105837

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‎tests/integrate/320_NO_GO_MD_FIRE/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 ./
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ntype 1
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nbands 8
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calculation md
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#Parameters (Accuracy)
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ecutwfc 20
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niter 20
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basis_type lcao
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nstep 1
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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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ks_solver genelpa
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mixing_type pulay
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mixing_beta 0.7
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gamma_only 1
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md_mdtype -1
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md_dt 1
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md_tfirst 0

‎tests/integrate/320_NO_GO_MD_FIRE/STRU‎

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ATOMIC_SPECIES
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Si 1.000 ../tools/PP_ORB/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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10.2 #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 1 1 1 #x,y,z, move_x, move_y, move_z
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0.241 0.255 0.251 1 1 1

‎tests/integrate/320_NO_GO_MD_FIRE/jd‎

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This test for FIRE-relax of Si2 crystal, 1step, gamma only

‎tests/integrate/320_NO_GO_MD_FIRE/result.ref‎

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etotref -197.1251149938621836
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etotperatomref -98.5625574969
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totalforceref 4.771696
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totalstressref 1454.608711
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totaltimeref 24.73

‎tests/integrate/801_PW_LT_sc/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 sc
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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/801_PW_LT_sc/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/801_PW_LT_sc/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/801_PW_LT_sc/jd‎

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sc (simple cubic) for pw base

‎tests/integrate/801_PW_LT_sc/result.ref‎

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etotref -30.3983392986650216
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etotperatomref -15.1991696493
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totalforceref 6.695464
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totalstressref 32.286157
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totaltimeref +0.36

‎tests/integrate/802_PW_LT_fcc/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 fcc
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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

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