mirror of https://github.com/BURAI-team/burai.git
8354 lines
780 KiB
Plaintext
8354 lines
780 KiB
Plaintext
<UPF version="2.0.1">
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<PP_INFO>
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Generated using "atomic" code by A. Dal Corso v.5.1.2
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Author: ADC
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Generation date: 30Jul2016
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Pseudopotential type: USPP
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Element: Li
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Functional: PBE
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Suggested minimum cutoff for wavefunctions: 103. Ry
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Suggested minimum cutoff for charge density: 410. Ry
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The Pseudo was generated with a Scalar-Relativistic Calculation
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Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 0.6000
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Pseudopotential contains additional information for GIPAW reconstruction.
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Valence configuration:
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nl pn l occ Rcut Rcut US E pseu
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1S 1 0 2.00 0.800 1.000 -3.811223
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2S 2 0 1.00 0.800 1.000 -0.211249
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2P 2 1 0.00 0.850 1.200 -0.080109
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Generation configuration:
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1S 1 0 2.00 0.800 1.000 -3.811238
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2S 2 0 1.00 0.800 1.000 -0.211252
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2P 2 1 0.00 0.850 1.200 -0.080111
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2P 2 1 0.00 0.850 1.200 1.000000
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Pseudization used: troullier-martins
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<PP_INPUTFILE>
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&input
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title='Li',
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zed=3.,
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rel=1,
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config='[He] 2s1 2p0',
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iswitch=3,
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dft='PBE'
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/
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&inputp
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lpaw=.false.,
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pseudotype=3,
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file_pseudopw='Li.pbe-s-rrkjus_psl.1.0.0.UPF',
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author='ADC',
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lloc=-1,
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rcloc=0.6
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which_augfun='PSQ',
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rmatch_augfun_nc=.true.,
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tm=.true.
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/
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4
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1S 1 0 2.00 0.00 0.80 1.00 0.0
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2S 2 0 1.00 0.00 0.80 1.00 0.0
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2P 2 1 0.00 0.00 0.85 1.20 0.0
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2P 2 1 0.00 1.00 0.85 1.20 0.0
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</PP_INPUTFILE>
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</PP_INFO>
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<!-- -->
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<!-- END OF HUMAN READABLE SECTION -->
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<!-- -->
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<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.1.2'
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author="ADC"
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date="30Jul2016"
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comment=""
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element="Li"
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pseudo_type="USPP"
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relativistic="scalar"
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is_ultrasoft="T"
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is_paw="F"
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is_coulomb="F"
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has_so="F"
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has_wfc="F"
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has_gipaw="T"
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paw_as_gipaw="F"
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core_correction="F"
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functional="PBE"
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z_valence="3.000000000000000E+000"
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total_psenergy="-1.471830160979906E+001"
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wfc_cutoff="1.025117666214264E+002"
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rho_cutoff="4.100470664857056E+002"
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l_max="1"
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l_max_rho="2"
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l_local="-1"
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mesh_size="1017"
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number_of_wfc="3"
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number_of_proj="4"/>
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<PP_MESH dx="1.250000000000000E-002" mesh="1017" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
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zmesh="3.000000000000000E+000">
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<PP_R type="real" size="1017" columns="4">
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</PP_BETA.1>
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</PP_BETA.2>
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</PP_BETA.3>
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<PP_BETA.4 type="real" size="1017" columns="4" index="4" label="2P" angular_momentum="1" cutoff_radius_index="673"
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</PP_GIPAW_VLOCAL_PS>
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</PP_GIPAW_VLOCAL>
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</PP_GIPAW>
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</UPF>
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