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Merge pull request #139 from dyzheng/develop
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Merge develop branch updates from deepmodeling
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@dyzheng
dyzheng authored May 13, 2022
2 parents 6a33b67 + 03d90d6 commit 0c06124
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14 changes: 13 additions & 1 deletion docs/input-main.md
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- [Variables related to output information](#variables-related-to-output-information)

[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)
[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)

- [Density of states](#density-of-states)

Expand Down Expand Up @@ -675,6 +675,18 @@ This part of variables are used to control the output of properties.
- **Description**: If set to 1, ABACUS will output the Mulliken population analysis result. The name of the output file is mulliken.txt
- **Default**: 0
#### out_freq_elec
- **Type**: Integer
- **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.
- **Default**: 0
#### out_freq_ion
- **Type**: Integer
- **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.
- **Default**: 0
#### out_chg
- **Type**: Integer
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25 changes: 25 additions & 0 deletions examples/performance/P000_si16_pw/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
ntype 1
#nbands 8
symmetry 1
pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-8
scf_nmax 100
cal_force 1
cal_stress 1
#Parameters (3.Basis)
basis_type pw

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.3
4 changes: 4 additions & 0 deletions examples/performance/P000_si16_pw/KPT
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K_POINTS
0
Gamma
5 5 5 0 0 0
34 changes: 34 additions & 0 deletions examples/performance/P000_si16_pw/STRU
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ATOMIC_SPECIES
Si 14 ../potential/Si_ONCV_PBE-1.0.upf

LATTICE_CONSTANT
1

LATTICE_VECTORS
10.2000000 10.2000000 0.0000000
10.2000000 0.0000000 10.2000000
0.0000000 10.2000000 10.2000000

ATOMIC_POSITIONS
Direct

Si
0.0
16
0.0000000 0.0000000 0.0000000 1 1 1
0.1250000 0.1250000 0.1250000 1 1 1
0.0000000 0.0000000 0.5000000 1 1 1
0.1250000 0.1250000 0.6250000 1 1 1
0.0000000 0.5000000 0.0000000 1 1 1
0.1250000 0.6250000 0.1250000 1 1 1
0.0000000 0.5000000 0.5000000 1 1 1
0.1250000 0.6250000 0.6250000 1 1 1
0.5000000 0.0000000 0.0000000 1 1 1
0.6250000 0.1250000 0.1250000 1 1 1
0.5000000 0.0000000 0.5000000 1 1 1
0.6250000 0.1250000 0.6250000 1 1 1
0.5000000 0.5000000 0.0000000 1 1 1
0.6250000 0.6250000 0.1250000 1 1 1
0.5000000 0.5000000 0.5000000 1 1 1
0.6250000 0.6250000 0.6250000 1 1 1

5 changes: 5 additions & 0 deletions examples/performance/P000_si16_pw/result.ref
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etotref -1813.8232293743853916
etotperatomref -113.3639518359
totalforceref 1.114578
totalstressref 6239.868141
totaltimeref +72.75981
25 changes: 25 additions & 0 deletions examples/performance/P001_si32_pw/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
ntype 1
#nbands 8
symmetry 1
pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-8
scf_nmax 100
cal_force 1
cal_stress 1
#Parameters (3.Basis)
basis_type pw

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.3
4 changes: 4 additions & 0 deletions examples/performance/P001_si32_pw/KPT
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K_POINTS
0
Gamma
3 5 5 0 0 0
50 changes: 50 additions & 0 deletions examples/performance/P001_si32_pw/STRU
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ATOMIC_SPECIES
Si 14 ../potential/Si_ONCV_PBE-1.0.upf

LATTICE_CONSTANT
1.00000

LATTICE_VECTORS
20.4000000 20.4000000 0.0000000
10.2000000 0.0000000 10.2000000
0.0000000 10.2000000 10.2000000

ATOMIC_POSITIONS
Direct

Si
0.0
32
0.0000000 0.0000000 0.0000000 1 1 1
0.0625000 0.1250000 0.1250000 1 1 1
0.0000000 0.0000000 0.5000000 1 1 1
0.0625000 0.1250000 0.6250000 1 1 1
0.0000000 0.5000000 0.0000000 1 1 1
0.0625000 0.6250000 0.1250000 1 1 1
0.0000000 0.5000000 0.5000000 1 1 1
0.0625000 0.6250000 0.6250000 1 1 1
0.2500000 0.0000000 0.0000000 1 1 1
0.3125000 0.1250000 0.1250000 1 1 1
0.2500000 0.0000000 0.5000000 1 1 1
0.3125000 0.1250000 0.6250000 1 1 1
0.2500000 0.5000000 0.0000000 1 1 1
0.3125000 0.6250000 0.1250000 1 1 1
0.2500000 0.5000000 0.5000000 1 1 1
0.3125000 0.6250000 0.6250000 1 1 1
0.5000000 0.0000000 0.0000000 1 1 1
0.5625000 0.1250000 0.1250000 1 1 1
0.5000000 0.0000000 0.5000000 1 1 1
0.5625000 0.1250000 0.6250000 1 1 1
0.5000000 0.5000000 0.0000000 1 1 1
0.5625000 0.6250000 0.1250000 1 1 1
0.5000000 0.5000000 0.5000000 1 1 1
0.5625000 0.6250000 0.6250000 1 1 1
0.7500000 0.0000000 0.0000000 1 1 1
0.8125000 0.1250000 0.1250000 1 1 1
0.7500000 0.0000000 0.5000000 1 1 1
0.8125000 0.1250000 0.6250000 1 1 1
0.7500000 0.5000000 0.0000000 1 1 1
0.8125000 0.6250000 0.1250000 1 1 1
0.7500000 0.5000000 0.5000000 1 1 1
0.8125000 0.6250000 0.6250000 1 1 1

5 changes: 5 additions & 0 deletions examples/performance/P001_si32_pw/result.ref
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etotref -3627.6469120976985323
etotperatomref -113.3639660031
totalforceref 0.009692
totalstressref 6239.895699
totaltimeref +1860.40001
25 changes: 25 additions & 0 deletions examples/performance/P002_si64_pw/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
ntype 1
#nbands 8
symmetry 1
pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-8
scf_nmax 100
cal_force 1
cal_stress 1
#Parameters (3.Basis)
basis_type pw

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.3
4 changes: 4 additions & 0 deletions examples/performance/P002_si64_pw/KPT
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K_POINTS
0
Gamma
3 3 5 0 0 0
82 changes: 82 additions & 0 deletions examples/performance/P002_si64_pw/STRU
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ATOMIC_SPECIES
Si 14 ../potential/Si_ONCV_PBE-1.0.upf

LATTICE_CONSTANT
1.00000

LATTICE_VECTORS
20.4000000 20.4000000 0.0000000
20.4000000 0.0000000 20.4000000
0.0000000 10.2000000 10.2000000

ATOMIC_POSITIONS
Direct

Si
0.0
64
0.0000000 0.0000000 0.0000000 1 1 1
0.0625000 0.0625000 0.1250000 1 1 1
0.0000000 0.0000000 0.5000000 1 1 1
0.0625000 0.0625000 0.6250000 1 1 1
0.0000000 0.2500000 0.0000000 1 1 1
0.0625000 0.3125000 0.1250000 1 1 1
0.0000000 0.2500000 0.5000000 1 1 1
0.0625000 0.3125000 0.6250000 1 1 1
0.2500000 0.0000000 0.0000000 1 1 1
0.3125000 0.0625000 0.1250000 1 1 1
0.2500000 0.0000000 0.5000000 1 1 1
0.3125000 0.0625000 0.6250000 1 1 1
0.2500000 0.2500000 0.0000000 1 1 1
0.3125000 0.3125000 0.1250000 1 1 1
0.2500000 0.2500000 0.5000000 1 1 1
0.3125000 0.3125000 0.6250000 1 1 1
0.0000000 0.5000000 0.0000000 1 1 1
0.0625000 0.5625000 0.1250000 1 1 1
0.0000000 0.5000000 0.5000000 1 1 1
0.0625000 0.5625000 0.6250000 1 1 1
0.0000000 0.7500000 0.0000000 1 1 1
0.0625000 0.8125000 0.1250000 1 1 1
0.0000000 0.7500000 0.5000000 1 1 1
0.0625000 0.8125000 0.6250000 1 1 1
0.2500000 0.5000000 0.0000000 1 1 1
0.3125000 0.5625000 0.1250000 1 1 1
0.2500000 0.5000000 0.5000000 1 1 1
0.3125000 0.5625000 0.6250000 1 1 1
0.2500000 0.7500000 0.0000000 1 1 1
0.3125000 0.8125000 0.1250000 1 1 1
0.2500000 0.7500000 0.5000000 1 1 1
0.3125000 0.8125000 0.6250000 1 1 1
0.5000000 0.0000000 0.0000000 1 1 1
0.5625000 0.0625000 0.1250000 1 1 1
0.5000000 0.0000000 0.5000000 1 1 1
0.5625000 0.0625000 0.6250000 1 1 1
0.5000000 0.2500000 0.0000000 1 1 1
0.5625000 0.3125000 0.1250000 1 1 1
0.5000000 0.2500000 0.5000000 1 1 1
0.5625000 0.3125000 0.6250000 1 1 1
0.7500000 0.0000000 0.0000000 1 1 1
0.8125000 0.0625000 0.1250000 1 1 1
0.7500000 0.0000000 0.5000000 1 1 1
0.8125000 0.0625000 0.6250000 1 1 1
0.7500000 0.2500000 0.0000000 1 1 1
0.8125000 0.3125000 0.1250000 1 1 1
0.7500000 0.2500000 0.5000000 1 1 1
0.8125000 0.3125000 0.6250000 1 1 1
0.5000000 0.5000000 0.0000000 1 1 1
0.5625000 0.5625000 0.1250000 1 1 1
0.5000000 0.5000000 0.5000000 1 1 1
0.5625000 0.5625000 0.6250000 1 1 1
0.5000000 0.7500000 0.0000000 1 1 1
0.5625000 0.8125000 0.1250000 1 1 1
0.5000000 0.7500000 0.5000000 1 1 1
0.5625000 0.8125000 0.6250000 1 1 1
0.7500000 0.5000000 0.0000000 1 1 1
0.8125000 0.5625000 0.1250000 1 1 1
0.7500000 0.5000000 0.5000000 1 1 1
0.8125000 0.5625000 0.6250000 1 1 1
0.7500000 0.7500000 0.0000000 1 1 1
0.8125000 0.8125000 0.1250000 1 1 1
0.7500000 0.7500000 0.5000000 1 1 1
0.8125000 0.8125000 0.6250000 1 1 1

5 changes: 5 additions & 0 deletions examples/performance/P002_si64_pw/result.ref
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etotref -7255.2941542726566695
etotperatomref -113.3639711605
totalforceref 0.013417
totalstressref 6239.886155
totaltimeref +8252.98900
25 changes: 25 additions & 0 deletions examples/performance/P003_si128_pw/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
ntype 1
#nbands 8
symmetry 1
pseudo_type upf201

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-8
scf_nmax 100
cal_force 1
cal_stress 1
#Parameters (3.Basis)
basis_type pw

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.3
4 changes: 4 additions & 0 deletions examples/performance/P003_si128_pw/KPT
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@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
3 3 3 0 0 0
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