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lammps/lib/qmmm/example1/qm-pw/pseudo/O.pbe-van_bm.UPF
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<PP_INFO>
Generated using Vanderbilt code, version 7 3 4
Author: Bernd Meyer Generation date: 10 2 2003
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calculation
1.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
2S 2 0 2.00 10.00000000000 1.10000000000 -1.75764501902
2P 2 1 4.00 10.00000000000 1.10000000000 -0.66424535521
</PP_INFO>
<PP_HEADER>
0 Version Number
O Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
6.00000000000 Z valence
-31.58339463984 Total energy
25.000000 100.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
737 Number of points in mesh
2 4 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2.00
2P 1 4.00
</PP_HEADER>
<PP_MESH>
<PP_R>
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</PP_R>
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<PP_BETA>
3 1 Beta L
507
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<PP_BETA>
4 1 Beta L
507
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6.88072660279E-01 7.20688737996E-01 7.52089027497E-01 7.81941952726E-01
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9.15846236216E-01 9.07772968856E-01 8.93508735853E-01 8.72673886361E-01
8.44934676171E-01 8.10016748569E-01 7.67719933696E-01 7.17934268035E-01
6.60657069520E-01 5.96010821813E-01 5.24261524579E-01 4.45837051454E-01
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2.70708194758E-01 3.29703492552E-01 3.41853893827E-01 2.94135366204E-01
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
</PP_BETA>
<PP_DIJ>
6 Number of nonzero Dij
1 1 1.83805224452E+00
1 2 1.07797562917E+00
2 2 -1.69978033594E+00
3 3 5.94767882493E+01
3 4 -5.64537358741E+01
4 4 5.32735736067E+01
</PP_DIJ>
<PP_QIJ>
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
<PP_RINNER>
1 8.00000000000E-01
2 8.00000000000E-01
3 8.00000000000E-01
</PP_RINNER>
1 1 0 i j (l(j))
-3.29468218357E-01 Q_int
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0.00000000000E+00
2P 1 4.00 Wavefunction
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1.06360845913E-09 1.69066006259E-09 2.47681778072E-09 3.42991762311E-09
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1.41594390331E-03 1.46528651872E-03 1.51633483895E-03 1.56914742546E-03
1.62378483192E-03 1.68030967080E-03 1.73878668223E-03 1.79928280496E-03
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</PP_RHOATOM>
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