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ErjieWuErjieWu
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Add nscf and relax integrate tests for DeePKS.
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‎tests/deepks/102_NO_GO_deepks_nscf/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation nscf
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dft_functional pbe
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nbands 6
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symmetry 0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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read_file_dir ./
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 1e-7
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scf_nmax 50
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#Parameters (3.Basis)
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basis_type lcao
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gamma_only 1
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#Parameters (4.Smearing)
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smearing_method gaussian
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smearing_sigma 0.02
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#Parameters (5.Mixing)
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mixing_type broyden
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mixing_beta 0.4
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cal_force 1
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cal_stress 1
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deepks_scf 1
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deepks_out_labels 0
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deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg
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init_chg file
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out_dos 1

‎tests/deepks/102_NO_GO_deepks_nscf/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/deepks/102_NO_GO_deepks_nscf/README‎

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test nscf calculation with deepks_scf = ture, for gamma_only CH4 molecule

‎tests/deepks/102_NO_GO_deepks_nscf/SPIN1_CHG.cube‎

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‎tests/deepks/102_NO_GO_deepks_nscf/STRU‎

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ATOMIC_SPECIES
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C 12.000 C_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential
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H 1.008 H_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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C_gga_8au_100Ry_2s2p1d.orb
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H_gga_8au_100Ry_2s1p.orb
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NUMERICAL_DESCRIPTOR
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../Model_ProjOrb/2au_20Ry_jle.orb
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LATTICE_CONSTANT
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20 #Lattice constant
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LATTICE_VECTORS
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1 0 0
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0 1 0
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0 0 1
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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C #Name of element
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0.0 #Magnetic for this element.
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1 #Number of atoms
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0.999619 0.000169648 0.00131031
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H
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0.0
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4
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0.998911 6.75673e-05 0.0374835
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0.0418908 0.000157703 0.987531
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0.980183 0.965348 0.9869
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0.98072 0.0340401 0.987153

‎tests/deepks/102_NO_GO_deepks_nscf/result.ref‎

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etotref -74.3929555830920890
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etotperatomref -14.8785911166
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totalforceref 778.174226
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totalstressref 1272.711619
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totaldosref 11.9083
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deepks_desc 8.045214
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deepks_dm_eig 29.53046024463444
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totaltimeref 1.08

‎tests/deepks/102_NO_GO_deepks_relax/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation relax
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relax_method bfgs
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relax_nmax 10
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dft_functional pbe
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 5e-6
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scf_nmax 50
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#Parameters (3.Basis)
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basis_type lcao
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gamma_only 1
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#Parameters (4.Smearing)
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smearing_method gaussian
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smearing_sigma 0.02
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#Parameters (5.Mixing)
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mixing_type broyden
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mixing_beta 0.8
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cal_force 1
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force_thr_ev 1e-4
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cal_stress 1
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stress_thr 1e-7
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deepks_scf 1
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deepks_out_labels 0
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deepks_model ../Model_ProjOrb/model_Si_135.ptg

‎tests/deepks/102_NO_GO_deepks_relax/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/deepks/102_NO_GO_deepks_relax/README‎

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test relax calculation with deepks_scf = ture, for gamma_only fcc-Si crystal

‎tests/deepks/102_NO_GO_deepks_relax/STRU‎

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ATOMIC_SPECIES
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Si 28.0855 Si_ONCV_PBE-1.0.upf upf201
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NUMERICAL_ORBITAL
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Si_gga_6au_100Ry_2s2p1d.orb
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NUMERICAL_DESCRIPTOR
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../Model_ProjOrb/5au_100Ry_jle.orb
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LATTICE_CONSTANT
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1.8897261255
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LATTICE_VECTORS
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2.7298099909 2.7298099909 0.0000000000
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0.0000000000 2.7298099909 2.7298099909
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2.7298099909 0.0000000000 2.7298099909
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ATOMIC_POSITIONS
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Direct
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Si #label
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0.0000 #magnetism
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2 #number of atoms
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0.0000000000 0.0000000000 0.0000000000 m 0 0 0
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0.2500000000 0.2500000000 0.2500000000 m 1 1 1

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