File tree 2 files changed +32
-34
lines changed
2 files changed +32
-34
lines changed Original file line number Diff line number Diff line change 1
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INPUT_PARAMETERS
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#Parameters (General)
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suffix autotest
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- pseudo_dir ../../../tests/PP_ORB
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- orbital_dir ../../../tests/PP_ORB
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+ pseudo_dir ../../../tests/PP_ORB
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+ orbital_dir ../../../tests/PP_ORB
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pw_seed 1
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nbands 16
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#Parameters (Accuracy)
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ecutwfc 50
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- scf_nmax 20
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+ scf_nmax 20
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basis_type pw
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gamma_only 1
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- init_wfc nao
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+ init_wfc nao
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smearing_method gauss
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smearing_sigma 0.01
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calculation relax
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- relax_nmax 50
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- force_thr_ev 1.0e-3
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+ relax_nmax 50
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+ force_thr_ev 1.0e-3
Original file line number Diff line number Diff line change 1
- 001_PW_15_ONCV
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- 002_PW_15_f
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- 003_PW_15_LDA
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- 004_PW_15_LibxcLDA
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- 005_PW_15_lowz
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- 006_PW_BLPS
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- 007_PW_Coulomb
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- 008_PW_GTH
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- 009_PW_LPS6
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- 010_PW_LPS8
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- 011_PW_UPF100_Al
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- 012_PW_UPF100_RAPPE_Fe
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- 013_PW_UPF100_USPP_Fe
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- 014_PW_UPF201
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- 015_PW_UPF201_Al
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- 016_PW_UPF201_BLPS
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- 017_PW_UPF201_Eu
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- 018_PW_UPF201_UPF100
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- 019_PW_UPF201_USPP_Fe
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- 020_PW_UPF201_USPP_NaCl
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- 021_PW_UPF201_USPP_NCPP
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- 022_PW_DOJO
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+ 001_PW_UPF100_Al
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+ 002_PW_UPF100_RAPPE_Fe
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+ 003_PW_UPF100_USPP_Fe
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+ 004_PW_UPF201_Si
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+ 005_PW_UPF201_Ce_f
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+ 006_PW_UPF201_Eu
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+ 007_PW_UPF201_USPP_Fe
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+ 008_PW_UPF201_USPP_NaCl
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+ 009_PW_UPF201_USPP
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+ 010_PW_UPF201_UPF100
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+ 011_PW_DJ
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+ 012_PW_ONCV_LDA
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+ 013_PW_ONCV_Libxc
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+ 014_PW_UPF201_BLPS
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+ 015_PW_GTH
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+ 016_PW_BLPS
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+ 017_PW_LPS6
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+ 018_PW_LPS8
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+ 019_PW_Coulomb
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+ 021_PW_KPAR
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+ 022_PW_CG
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023_PW_DA
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024_PW_DS
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025_PW_DS_sca
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- 026_PW_CG
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027_PW_PINT_RKS
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028_PW_PINT_UKS
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029_PW_15_CF_CS_S1_smallg
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032_PW_15_CF_CS_bspline
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033_PW_CF_CS_S1_smallg
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034_PW_CF_CS_S2_smallg
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- 035_PW_OU_CF_CS
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036_PW_AF
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037_PW_FM
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038_PW_NC
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093_PW_MSST2
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094_PW_NPT
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095_PW_NVT
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- 096_PW_KPAR
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- 097_PW_kspace
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- 098_PW_kspace3
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+ 096_PW_kspace
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+ 097_PW_kspace3
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+ 098_PW_0TYPE
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099_PW_0ATOM
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- 100_PW_0TYPE
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+ 100_PW_LDOS
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101_PW_VWR
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102_PW_CR_VDW3
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103_PW_15_SO
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107_PW_MD_1O
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108_PW_MD_2O
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109_PW_PBE0
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+ 110_PW_ONCV_skip
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801_PW_LT_sc
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802_PW_LT_fcc
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110
803_PW_LT_bcc
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