mirror of https://gitlab.com/QEF/q-e.git
20568 lines
1.9 MiB
20568 lines
1.9 MiB
<UPF version="2.0.1">
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<PP_INFO>
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Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
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Author: ADC
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Generation date: 10Apr2014
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Pseudopotential type: PAW
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Element: Ga
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Functional: SLA PW PBX PBC
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Suggested minimum cutoff for wavefunctions: 33. Ry
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Suggested minimum cutoff for charge density: 134. 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: 2.0000
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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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4S 1 0 2.00 1.800 2.000 -0.657692
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4P 2 1 1.00 2.300 2.500 -0.189560
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3D 3 2 10.00 1.600 1.900 -1.407825
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Generation configuration:
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4S 1 0 2.00 1.800 2.000 -0.657690
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4S 1 0 0.00 1.800 2.000 3.100000
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4P 2 1 1.00 2.300 2.500 -0.189559
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4P 2 1 0.00 2.300 2.500 6.300000
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3D 3 2 10.00 1.600 1.900 -1.407824
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3D 3 2 0.00 1.600 1.900 1.300000
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Pseudization used: troullier-martins
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<PP_INPUTFILE>
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&input
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title='Ga',
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zed=31.,
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rel=1,
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config='[Ar] 3d10.0 4s2.0 4p1.0',
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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='Ga.pbe-dn-kjpaw_psl.0.2.UPF',
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author='ADC',
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lloc=-1,
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rcloc=2.0,
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which_augfun='BESSEL',
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rmatch_augfun=1.9,
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nlcc=.true.,
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new_core_ps=.true.,
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rcore=1.0,
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tm=.true.
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lgipaw_reconstruction=.true.
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use_paw_as_gipaw=.true.
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/
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6
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4S 1 0 2.00 0.00 1.80 2.00 0.0
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4S 1 0 0.00 3.10 1.80 2.00 0.0
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4P 2 1 1.00 0.00 2.30 2.50 0.0
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4P 2 1 0.00 6.30 2.30 2.50 0.0
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3D 3 2 10.00 0.00 1.60 1.90 0.0
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3D 3 2 0.00 1.30 1.60 1.90 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.5.0.99 svn rev. 10869'
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author="ADC"
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date="10Apr2014"
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comment=""
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element="Ga"
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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="T"
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functional=" SLA PW PBX PBC"
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z_valence="1.300000000000000E+001"
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total_psenergy="-2.777142911706964E+002"
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wfc_cutoff="3.344732963924984E+001"
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rho_cutoff="1.337893185569993E+002"
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l_max="2"
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l_max_rho="4"
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l_local="-1"
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mesh_size="1205"
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number_of_wfc="3"
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number_of_proj="6"/>
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<PP_MESH dx="1.250000000000000E-002" mesh="1205" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
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zmesh="3.100000000000000E+001">
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<PP_R type="real" size="1205" columns="4">
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2.941554727595214E-005 2.978554931190394E-005 3.016020540053491E-005 3.053957408262109E-005
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3.250920738866163E-005 3.291812287842434E-005 3.333218189185926E-005 3.375144912652963E-005
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3.417599009379387E-005 3.460587112904183E-005 3.504115940205993E-005 3.548192292752640E-005
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3.777031034810240E-005 3.824540236649074E-005 3.872647030680971E-005 3.921358933690370E-005
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3.970683557011229E-005 4.020628607716289E-005 4.071201889821337E-005 4.122411305504595E-005
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4.174264856341445E-005 4.226770644554710E-005 4.279936874280617E-005 4.333771852850732E-005
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</PP_BETA.3>
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<PP_BETA.4 type="real" size="1205" columns="4" index="4" label="4P" angular_momentum="1" cutoff_radius_index="919"
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</PP_BETA.4>
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<PP_AUGMENTATION q_with_l="T" nqf="0" nqlc="5" shape="BESSEL" cutoff_r="1.900000000000000E+000" cutoff_r_index="927"
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augmentation_epsilon="1.000000000000000E-012" l_max_aug="4">
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<!-- augmentation charge multipoles (only for PAW) -->
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</PP_QIJL.2.3.1>
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</PP_QIJL.3.5.3>
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</PP_QIJL.3.6.1>
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</PP_QIJL.4.6.3>
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<PP_QIJL.5.5.0 type="real" size="1205" columns="4" first_index="5" second_index="5" composite_index="15" angular_momentum="0">
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</PP_AUGMENTATION>
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</PP_NONLOCAL>
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<PP_PSWFC>
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</PP_GIPAW_CORE_ORBITALS>
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</PP_GIPAW>
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</UPF>
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