mirror of https://github.com/abinit/abinit.git
5110 lines
360 KiB
XML
5110 lines
360 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="N" Z="7.00" core="2.00" valence="5.00"/>
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<pw_ecut low="17.50" medium="20.00" high="20.00"/>
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<xc_functional type="LDA" name="PW"/>
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<generator type="scalar-relativistic" name="atompaw-4.0.0.12"/>
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<!-- Atompaw 4.0.0.12
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Contact info: Natalie Holzwarth
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email: natalie@wfu.edu, web: pwpaw.wfu.edu
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Energy units=Hartree, length units=bohr
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PAW functions generated on 03/29/2016, 15:39:28.170
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by F. Jollet and M.Torrent
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JTH table v1.0
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The input file is available at the end of this file
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Atompaw -->
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<ae_energy kinetic=" 5.38197614416041645E+01" xc=" -6.14236268819048004E+00"
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electrostatic=" -1.01731970720005023E+02" total=" -5.40545719665913111E+01"/>
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<core_energy kinetic=" 4.35688298705520225E+01"/>
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<paw_radius rc=" 1.2000000000"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.1062104886" e="-6.7696355E-01" id= "N1"/>
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<state l="0" rc=" 1.1062104886" e=" 1.0000000E+00" id= "N2"/>
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<state n=" 2" l="1" f=" 3.0000000E+00" rc=" 1.2000000000" e="-2.6603819E-01" id= "N3"/>
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<state l="1" rc=" 1.1062104886" e=" 1.1000000E+00" id= "N4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.9344026911447820E-03" d=" 1.3540818838013474E-02" istart="0" iend=" 786" id="log1">
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<values>
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9.4520824454508667E-10 7.2271110278176706E-10 5.5079748338756056E-10
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1.7972905084823212E-10 1.3468094315793189E-10 1.0056950101159591E-10
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6.0679757133522248E-28 2.7160823602273559E-28 1.2029711859988155E-28
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4.1531094419964221E-30 1.7409929458099014E-30 7.2151605542816109E-31
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2.9556476171997447E-31 1.1965983329384171E-31 4.7870032781742956E-32
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5.5435379743253404E-35 2.0037573104654644E-35 7.1458658606840643E-36
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2.5138370514438295E-36 8.7219134124104132E-37 2.9839918885481459E-37
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1.0064970956739451E-37 3.3463640978422923E-38 1.0964664395773946E-38
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3.5399214662946461E-39 1.1258528309300870E-39 3.5267269817218686E-40
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1.0878667451429996E-40 3.3037223633143763E-41 9.8756254443180430E-42
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2.9051398609439040E-42 8.4084876052768419E-43 2.3939940636473611E-43
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6.7032806848056957E-44 1.8455023248414558E-44 4.9946749010027370E-45
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2.2477318802406504E-47 5.5649832033687208E-48 1.3525100487208685E-48
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3.2260360321947742E-49 7.5499724712621487E-50 1.7332306193052078E-50
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3.2791109058389276E-55
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</pseudo_valence_density>
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<zero_potential grid="log1" rc=" 1.2000000000000006">
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6.1382729660494100E+00 6.1382729473893374E+00 6.1382728903791630E+00
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<!-- Program: atompaw - input data follows:
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N 7 ! Definition of material
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XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 476 80.0 1.20
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2 2 0 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
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2 0 2.0
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2 1 3.0
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0 0 0
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c
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v
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v
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1 ! Max. l for partial waves basis
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1.2 1.0 1.2 0.6 ! r_PAW radius
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y
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2.0
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n
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y !
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2.2
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n ! Do we add an additional d partial wave ? no
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Vanderbilt ! Scheme for PS partial waves and projectors
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2 3.5 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
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1.1 ! r_c matching radius for first s partial wav
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1.1 ! r_c matching radius for second s partial wave
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1.2 ! r_c matching radius for first p partial wave
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1.1 ! r_c matching radius for second p partial wave
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XMLOUT
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default
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END
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Program: atompaw - input end -->
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</paw_dataset>
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