/usr/share/abinit/psp/Ni-psval-icmod3.psp8 is in abinit-data 8.0.8-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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3822 3823 3824 3825 3826 3827 3828 3829 3830 3831 3832 3833 3834 3835 3836 3837 3838 3839 3840 3841 3842 3843 3844 3845 3846 3847 3848 3849 3850 3851 3852 3853 3854 3855 3856 3857 3858 3859 3860 3861 3862 3863 3864 3865 3866 | Ni ONCVPSP r_core= 1.20 1.26 1.56
28.0000 18.0000 150616 zatom,zion,pspd
8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000 3.00000000 0.00000000 rchrg fchrg qchrg
2 2 2 0 0 nproj
1 extension_switch
0 7.4038822009966D+00 -3.0131375357797D-01
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8 7.0000000000000D-02 7.6144449798101D-01 2.7933643220466D-01
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4
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3 2.0000000000000D-02 -3.0896918112053D+01
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10 9.0000000000000D-02 -3.0805826911444D+01
11 1.0000000000000D-01 -3.0783166429586D+01
12 1.1000000000000D-01 -3.0758029413490D+01
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21 2.0000000000000D-01 -3.0413847323194D+01
22 2.1000000000000D-01 -3.0361555332764D+01
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27 2.6000000000000D-01 -3.0053140622284D+01
28 2.7000000000000D-01 -2.9981572114124D+01
29 2.8000000000000D-01 -2.9906545087229D+01
30 2.9000000000000D-01 -2.9827992608336D+01
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58 5.7000000000000D-01 -2.6103850582889D+01
59 5.8000000000000D-01 -2.5921584219332D+01
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600 5.9900000000000D+00 1.0476373483619D-03
<INPUT>
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 3.1.1 04/06/2015
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication utilizing these pseudopotentials.
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Ni 28.00 3 4 4 psp8
#
# n l f energy (Ha)
1 0 2.00 -3.0179303D+02
2 0 2.00 -3.6081658D+01
2 1 6.00 -3.1041524D+01
3 0 2.00 -4.0813552D+00
3 1 6.00 -2.6234603D+00
3 2 8.00 -3.2611804D-01
4 0 2.00 -2.0737761D-01
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.20 -4.08 4 8 10.20
1 1.25 -2.62 4 8 10.00
2 1.55 -0.33 4 8 10.00
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.20 0.00
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 3.8740
1 2 2.8000
2 2 1.0000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact, rcfact
3 3.00 1.70
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
</INPUT>
<DOJO_REPORT>
{
"deltafactor": {
"44.0": {
"b0": 1.2463112097373132,
"b0_GPa": 199.68106129379228,
"b1": 5.101264632854248,
"dfact_meV": 0.7303257312030684,
"dfactprime_meV": 1.0062729118608522,
"etotals": [
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-18418.484685454045,
-18418.492092370765,
-18418.477957997446,
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],
"num_sites": 4,
"v0": 10.903983827641692,
"volumes": [
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]
},
"70.0": {
"b0": 1.223561141964219,
"b0_GPa": 196.03609874997093,
"b1": 4.914785197822651,
"dfact_meV": 1.1973705469478009,
"dfactprime_meV": 1.6786039032885576,
"etotals": [
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],
"num_sites": 4,
"v0": 10.91605074806219,
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]
}
},
"ecuts": [
44.0,
70.0
],
"gbrv_bcc": {
"44.0": {
"a0": 2.787772692994146,
"a0_abs_err": -0.005227307005854165,
"a0_rel_err": -0.1871574294971058,
"etotals": [
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],
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10.917046197341277,
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]
},
"70.0": {
"a0": 2.791143605148785,
"a0_abs_err": -0.0018563948512153594,
"a0_rel_err": -0.06646598106750302,
"etotals": [
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],
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]
}
},
"gbrv_fcc": {
"44.0": {
"a0": 3.505796988215048,
"a0_abs_err": -0.009203011784951975,
"a0_rel_err": -0.261821103412574,
"etotals": [
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],
"volumes": [
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10.84944498654442,
10.876366686262893
]
},
"70.0": {
"a0": 3.5129582447842007,
"a0_abs_err": -0.0020417552157994123,
"a0_rel_err": -0.05808691936840433,
"etotals": [
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-4604.583048233451
],
"volumes": [
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10.89178114974241,
10.918875132701968,
10.945969115661528
]
}
},
"ppgen_hints": {
"high": {
"ecut": 50.0,
"pawecutdg": 50.0
},
"low": {
"ecut": 45.0,
"pawecutdg": 45.0
},
"normal": {
"ecut": 48.0,
"pawecutdg": 48.0
}
},
"pseudo_type": "norm-conserving",
"symbol": "Ni",
"version": "1.0"
}
</DOJO_REPORT>
|