mirror of https://github.com/BURAI-team/burai.git
3874 lines
358 KiB
Plaintext
3874 lines
358 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: Lorenzo Paulatto
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Generation date: 30Jul2016
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Pseudopotential type: PAW
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Element: H
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Functional: SLA PW PBX PBC
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Suggested minimum cutoff for wavefunctions: 46. Ry
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Suggested minimum cutoff for charge density: 221. Ry
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The Pseudo was generated with a Scalar-Relativistic Calculation
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L component and cutoff radius for Local Potential: 1 0.7500
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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 1.00 0.800 1.000 -0.477209
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Generation configuration:
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1S 1 0 1.00 0.800 1.000 -0.477206
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1S 1 0 0.00 0.800 1.000 0.050000
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2P 2 1 -1.00 0.750 0.750 0.050000
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Pseudization used: troullier-martins
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<PP_INPUTFILE>
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&input
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title='H',
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zed=1.,
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rel=1,
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config='1s1 2p-2',
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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=.true.,
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pseudotype=3,
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file_pseudopw='H.pbe-kjpaw_psl.1.0.0.UPF',
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author='Lorenzo Paulatto',
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lloc=1,
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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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3
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1S 1 0 1.00 0.00 0.80 1.00 0.0
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1S 1 0 0.00 0.05 0.80 1.00 0.0
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2P 2 1 -1.00 0.05 0.75 0.75 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="Lorenzo Paulatto"
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date="30Jul2016"
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comment=""
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element=" H"
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pseudo_type="PAW"
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relativistic="scalar"
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is_ultrasoft="T"
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is_paw="T"
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is_coulomb="F"
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has_so="F"
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has_wfc="T"
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has_gipaw="T"
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paw_as_gipaw="T"
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core_correction="F"
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functional=" SLA PW PBX PBC"
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z_valence="1.000000000000000E+000"
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total_psenergy="-9.178824048401810E-001"
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wfc_cutoff="4.565575245953494E+001"
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rho_cutoff="2.209107368912558E+002"
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l_max="0"
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l_max_rho="0"
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l_local="1"
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mesh_size="929"
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number_of_wfc="1"
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number_of_proj="2"/>
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<PP_MESH dx="1.250000000000000E-002" mesh="929" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
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zmesh="1.000000000000000E+000">
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<PP_R type="real" size="929" columns="4">
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</PP_BETA.2>
|
|
<PP_DIJ type="real" size="4" columns="4">
|
|
-9.881174711129148E-003 -6.416216943913922E-003 -6.416216943913922E-003 -2.911384265996464E-003
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|
</PP_DIJ>
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|
<PP_AUGMENTATION q_with_l="T" nqf="0" nqlc="1" shape="PSQ" cutoff_r="-1.000000000000000E+000" cutoff_r_index="579"
|
|
augmentation_epsilon="1.000000000000000E-012" l_max_aug="0">
|
|
<PP_Q type="real" size="4" columns="4">
|
|
9.228084025912619E-003 9.187601401462239E-003 9.187601401462239E-003 9.129520563425988E-003
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|
</PP_Q>
|
|
<!-- augmentation charge multipoles (only for PAW) -->
|
|
<PP_MULTIPOLES type="real" size="4" columns="4">
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|
9.228084025912619E-003 9.187601401462239E-003 9.187601401462239E-003 9.129520563425988E-003
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|
</PP_MULTIPOLES>
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|
<PP_QIJL.1.1.0 type="real" size="929" columns="4" first_index="1" second_index="1" composite_index="1" angular_momentum="0">
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