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Merge pull request #139 from dyzheng/develop
Merge develop branch updates from deepmodeling
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‎docs/input-main.md‎

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- [Variables related to output information](#variables-related-to-output-information)
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[out_force](#out_force) | [out_mul](#out_mul) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_proj_band](#out-proj-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
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[out_force](#out_force) | [out_mul](#out_mul) | [out_freq_elec](#out_freq_elec) | [out_freq_ion](#out_freq_ion) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_proj_band](#out-proj-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
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- [Density of states](#density-of-states)
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- **Description**: If set to 1, ABACUS will output the Mulliken population analysis result. The name of the output file is mulliken.txt
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- **Default**: 0
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#### out_freq_elec
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- **Type**: Integer
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- **Description**: If set to >1, it represents the frequency of electronic iters to output charge density (if [out_chg](#out_chg) is turned on) and wavefunction (if [out_wfc_pw](#out_wf_pw) or [out_wfc_r](#out_wfc_r) is turned on). If set to 0, ABACUS will output them only when converged in SCF. Used for the restart of SCF.
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- **Default**: 0
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#### out_freq_ion
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- **Type**: Integer
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- **Description**: If set to >1, it represents the frequency of ionic steps to output charge density (if [out_chg](#out_chg) is turned on) and wavefunction (if [out_wfc_pw](#out_wf_pw) or [out_wfc_r](#out_wfc_r) is turned on). If set to 0, ABACUS will output them only when ionic steps reach its maximum step. Used for the restart of MD or Relax.
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- **Default**: 0
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#### out_chg
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- **Type**: Integer

‎examples/performance/P000_si16_pw/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 scf
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ntype 1
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#nbands 8
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symmetry 1
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pseudo_type upf201
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#Parameters (2.Iteration)
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ecutwfc 60
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scf_thr 1e-8
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scf_nmax 100
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.002
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3

‎examples/performance/P000_si16_pw/KPT‎

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K_POINTS
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0
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Gamma
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5 5 5 0 0 0

‎examples/performance/P000_si16_pw/STRU‎

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ATOMIC_SPECIES
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Si 14 ../potential/Si_ONCV_PBE-1.0.upf
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LATTICE_CONSTANT
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1
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LATTICE_VECTORS
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10.2000000 10.2000000 0.0000000
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10.2000000 0.0000000 10.2000000
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0.0000000 10.2000000 10.2000000
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ATOMIC_POSITIONS
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Direct
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Si
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0.0
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16
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0.0000000 0.0000000 0.0000000 1 1 1
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0.1250000 0.1250000 0.1250000 1 1 1
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0.0000000 0.0000000 0.5000000 1 1 1
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0.1250000 0.1250000 0.6250000 1 1 1
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0.0000000 0.5000000 0.0000000 1 1 1
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0.1250000 0.6250000 0.1250000 1 1 1
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0.0000000 0.5000000 0.5000000 1 1 1
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0.1250000 0.6250000 0.6250000 1 1 1
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0.5000000 0.0000000 0.0000000 1 1 1
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0.6250000 0.1250000 0.1250000 1 1 1
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0.5000000 0.0000000 0.5000000 1 1 1
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0.6250000 0.1250000 0.6250000 1 1 1
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0.5000000 0.5000000 0.0000000 1 1 1
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0.6250000 0.6250000 0.1250000 1 1 1
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0.5000000 0.5000000 0.5000000 1 1 1
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0.6250000 0.6250000 0.6250000 1 1 1
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‎examples/performance/P000_si16_pw/result.ref‎

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etotref -1813.8232293743853916
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etotperatomref -113.3639518359
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totalforceref 1.114578
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totalstressref 6239.868141
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totaltimeref +72.75981

‎examples/performance/P001_si32_pw/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 scf
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ntype 1
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#nbands 8
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symmetry 1
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pseudo_type upf201
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#Parameters (2.Iteration)
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ecutwfc 60
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scf_thr 1e-8
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scf_nmax 100
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.002
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3

‎examples/performance/P001_si32_pw/KPT‎

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K_POINTS
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0
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Gamma
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3 5 5 0 0 0

‎examples/performance/P001_si32_pw/STRU‎

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ATOMIC_SPECIES
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Si 14 ../potential/Si_ONCV_PBE-1.0.upf
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LATTICE_CONSTANT
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1.00000
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LATTICE_VECTORS
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20.4000000 20.4000000 0.0000000
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10.2000000 0.0000000 10.2000000
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0.0000000 10.2000000 10.2000000
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ATOMIC_POSITIONS
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Direct
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Si
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0.0
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32
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0.0000000 0.0000000 0.0000000 1 1 1
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0.0625000 0.1250000 0.1250000 1 1 1
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0.0000000 0.0000000 0.5000000 1 1 1
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0.0625000 0.1250000 0.6250000 1 1 1
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0.0000000 0.5000000 0.0000000 1 1 1
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0.0625000 0.6250000 0.1250000 1 1 1
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0.0000000 0.5000000 0.5000000 1 1 1
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0.0625000 0.6250000 0.6250000 1 1 1
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0.2500000 0.0000000 0.0000000 1 1 1
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0.3125000 0.1250000 0.1250000 1 1 1
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0.2500000 0.0000000 0.5000000 1 1 1
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0.3125000 0.1250000 0.6250000 1 1 1
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0.2500000 0.5000000 0.0000000 1 1 1
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0.3125000 0.6250000 0.1250000 1 1 1
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0.2500000 0.5000000 0.5000000 1 1 1
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0.3125000 0.6250000 0.6250000 1 1 1
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0.5000000 0.0000000 0.0000000 1 1 1
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0.5625000 0.1250000 0.1250000 1 1 1
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0.5000000 0.0000000 0.5000000 1 1 1
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0.5625000 0.1250000 0.6250000 1 1 1
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0.5000000 0.5000000 0.0000000 1 1 1
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0.5625000 0.6250000 0.1250000 1 1 1
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0.5000000 0.5000000 0.5000000 1 1 1
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0.5625000 0.6250000 0.6250000 1 1 1
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0.7500000 0.0000000 0.0000000 1 1 1
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0.8125000 0.1250000 0.1250000 1 1 1
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0.7500000 0.0000000 0.5000000 1 1 1
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0.8125000 0.1250000 0.6250000 1 1 1
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0.7500000 0.5000000 0.0000000 1 1 1
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0.8125000 0.6250000 0.1250000 1 1 1
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0.7500000 0.5000000 0.5000000 1 1 1
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0.8125000 0.6250000 0.6250000 1 1 1
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‎examples/performance/P001_si32_pw/result.ref‎

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etotref -3627.6469120976985323
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etotperatomref -113.3639660031
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totalforceref 0.009692
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totalstressref 6239.895699
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totaltimeref +1860.40001

‎examples/performance/P002_si64_pw/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 scf
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ntype 1
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#nbands 8
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symmetry 1
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pseudo_type upf201
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#Parameters (2.Iteration)
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ecutwfc 60
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scf_thr 1e-8
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scf_nmax 100
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.002
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3

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