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35 changes: 35 additions & 0 deletions tests/06_SDFT/24_PW_SDFT_SMALL_CELL/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
esolver_type sdft
symmetry 1
pseudo_dir ../../PP_ORB
orbital_dir .
basis_type pw
ecutwfc 500
cal_stress 1
cal_force 1
kpar 1
bndpar 1

#Parameters (2. SCF iterations)
scf_thr 1e-6

#Parameters (3. Solve KS equation)
nbands 0
nbands_sto 96
nche_sto 50
seed_sto 20000
pw_seed 1
method_sto 2
ks_solver cg

#Parameters (4.Smearing)
smearing_method fd
smearing_sigma 25.33454852

#Parameters (5.Mixing)
mixing_type broyden
mixing_beta 0.7
mixing_gg0 0
4 changes: 4 additions & 0 deletions tests/06_SDFT/24_PW_SDFT_SMALL_CELL/KPT
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K_POINTS
0
Gamma
2 1 1 0 0 0
1 change: 1 addition & 0 deletions tests/06_SDFT/24_PW_SDFT_SMALL_CELL/README
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test SDFT SCF correctness on a very small cell with lightweight settings
23 changes: 23 additions & 0 deletions tests/06_SDFT/24_PW_SDFT_SMALL_CELL/STRU
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#This is the atom file containing all the information
#about the lattice structure.

ATOMIC_SPECIES
D 2.0141017778 H.SG15.PBE.UPF #Element, Mass, Pseudopotential

LATTICE_CONSTANT
0.3838341862 #Lattice constant

LATTICE_VECTORS
1.0 0.0 0.0 #Lattice vector 1
0.0 1.0 0.0 #Lattice vector 2
0.0 0.0 1.0 #Lattice vector 3

ATOMIC_POSITIONS
Direct
D #Name of element
0.0
4
0.000 0.000 0.000 1 1 1
0.000 0.500 0.500 1 1 1
0.500 0.000 0.500 1 1 1
0.500 0.500 0.000 1 1 1
8 changes: 8 additions & 0 deletions tests/06_SDFT/24_PW_SDFT_SMALL_CELL/result.ref
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etotref 3259.2802240676614929
etotperatomref 814.8200560169
totalforceref 0.000000
totalstressref 1271683315.068934
pointgroupref O_h
spacegroupref O_h
nksibzref 2
totaltimeref 3.01
1 change: 1 addition & 0 deletions tests/06_SDFT/CASES_CPU.txt
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21_PW_SKG_10D10S
22_PW_SKG_ALL
23_PW_SNLKG_10D10S
24_PW_SDFT_SMALL_CELL
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