mirror of https://github.com/BURAI-team/burai.git
21752 lines
1.6 MiB
21752 lines
1.6 MiB
<UPF version="2.0.1">
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<PP_INFO>
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UPF file from ATOMPAW code with following input
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Mg 12
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GGA-PBE loggrid 2001
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3 3 0 0 0 0
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3 1 0
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0 0 0
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c 1s
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v 2s
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v 3s
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v 2p
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v 3p
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1
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2.10
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y
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2
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y
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4
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n
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n
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custom rrkj vanderbiltortho besselshape
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2 0
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2.10
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2.10
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2.10
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2.10
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2.10
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2.10
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</PP_INFO>
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<!-- -->
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<!-- END OF HUMAN READABLE SECTION -->
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<PP_HEADER generated="Generated using ATOMPAW code"
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author="Savas AGDUK"
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date=" 02/05/2011, 03:08:02.352"
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element="Mg"
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pseudo_type="PAW"
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relativistic="no"
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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="F"
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core_correction="T"
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functional="SLA PW PBX PBC"
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z_valence="10.000"
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l_max="1"
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l_max_rho="2"
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mesh_size=" 2000"
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number_of_wfc=" 6"
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number_of_proj=" 6"
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/>
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<PP_MESH dx=" 1.0000000000000E-02" mesh=" 1171" xmin="-9.0000000000000E+00" zmesh=" 1.0000000000000E+00">
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<PP_R type="real" size=" 1171" columns="3">
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|
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1.31041040181239285E-04 1.32358024529943895E-04 1.33688244791400229E-04
|
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1.35031833988742922E-04 1.36388926482011399E-04 1.37759657981585904E-04
|
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1.39144165561758647E-04 1.40542587674441700E-04 1.41955064163011146E-04
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</UPF>
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