abinit/tests/Pspdir/C_paw_pw_6proj.xml

<?xml  version="1.0"?>
<paw_dataset version="0.7">
<!-- PAW-XML specification: http://esl.cecam.org/Paw-xml -->
<atom symbol="C" Z="6.00" core="2.00" valence="4.00"/>
<xc_functional type="LDA" name="PW"/>
<generator type="scalar-relativistic" name="atompaw-4.1.0.6" orthogonalisation="vanderbilt"/>
<!-- Atompaw 4.1.0.6
 Contact info: Natalie Holzwarth
 email: natalie@wfu.edu, web: pwpaw.wfu.edu
 Energy units=Hartree, length units=bohr
 PAW functions generated on 12/13/2020, 18:17:16.874
 The input file is available at the end of this file
 Atompaw -->
<ae_energy kinetic="  3.72354476336231954E+01" xc=" -4.72957354367203919E+00"
  electrostatic=" -6.99464710421111135E+01" total=" -3.74405969521598649E+01"/>
<core_energy kinetic="  3.14686998879292226E+01"/>
<paw_radius rc=" 1.50736702729138"/>
<valence_states>
  <state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.4001346570" e="-5.0123533E-01" id=  "C1"/>
  <state        l="0"                    rc=" 1.4001346570" e=" 1.5000000E+00" id=  "C2"/>
  <state        l="0"                    rc=" 1.4001346570" e=" 2.5000000E+00" id=  "C3"/>
  <state n=" 2" l="1" f=" 2.0000000E+00" rc=" 1.5073670273" e="-1.9902924E-01" id=  "C4"/>
  <state        l="1"                    rc=" 1.5073670273" e=" 1.5000000E+00" id=  "C5"/>
  <state        l="1"                    rc=" 1.5073670273" e=" 2.5000000E+00" id=  "C6"/>
</valence_states>
<radial_grid eq="r=a*(exp(d*i)-1)" a=" 9.4548737315239002E-04" d=" 5.6729242389143399E-03" istart="0" iend=" 2000" id="log1">
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<exact_exchange core-core=" -3.4620269938275108E+00"/>
<!-- Program:  atompaw - input data follows: 
C 6                                       ! Definition of material
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
2 2 0 0 0 0                               ! Max. n per angular momentum: 4s 3p 3d
2 0 2.0
2 1 2.0
0 0 0
c
v
v
1                                         ! Max. l for partial waves basis
1.5 1.3 1.5  0.6                          ! r_PAW radius
y
3.0
y
5.0
n
y
3.0
y
5.0
n
Vanderbilt
2 0.5 ultrasoft                           ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
1.4                                       ! r_c matching radius for first  s partial wave
1.4                                       ! r_c matching radius for second s partial wave
1.4                                       ! r_c matching radius for second s partial wave
1.5                                       ! r_c matching radius for first  p partial wave
1.5                                       ! r_c matching radius for second p partial wave
1.5                                       ! r_c matching radius for second p partial wave
XMLOUT
default
END
 Program:  atompaw - input end -->
</paw_dataset>