[1963] | 1 | <pseudo version="0.5"> |
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| 2 | <!-- A full example of Froyen-style pseudopotential file |
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| 3 | (with reduced data sections) --> |
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| 4 | <header |
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| 5 | symbol="Ti" |
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| 6 | zval=" 12.0000000000" |
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| 7 | creator="ATM3" |
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| 8 | date="no_date" |
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| 9 | flavor="Troullier-Martins" |
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| 10 | correlation="ca" |
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| 11 | relativistic="yes" |
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| 12 | polarized="no" |
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| 13 | core-corrections="nc" |
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| 14 | /> |
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| 15 | <grid |
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| 16 | type="log" |
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| 17 | units="bohr" |
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| 18 | scale=" 0.112670553485E-03" |
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| 19 | step=" 0.125000000000E-01" |
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| 20 | npts="8" |
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| 21 | /> |
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| 22 | <semilocal |
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| 23 | units="rydberg" |
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| 24 | format="r*V" |
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| 25 | npots-down="4" |
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| 26 | npots-up="3" |
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| 27 | > |
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| 28 | <vps |
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| 29 | principal-n="3" |
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| 30 | l="0" |
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| 31 | cutoff=" 1.30000000000" |
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| 32 | occupation=" 2.00000000000" |
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| 33 | spin="-1" |
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| 34 | > |
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| 35 | <radfunc> |
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| 36 | <grid |
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| 37 | type="log" |
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| 38 | units="bohr" |
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| 39 | scale=" 0.235E-03" |
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| 40 | step=" 0.343430000E-01" |
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| 41 | npts="8" |
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| 42 | /> |
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| 43 | <data> |
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| 44 | -0.331900385172E-04 -0.667975563254E-04 -0.100827804667E-03 -0.135286100838E-03 |
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| 45 | -0.170177829017E-03 -0.205508441107E-03 -0.241283457588E-03 -0.277508468378E-03 |
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| 46 | </data> |
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| 47 | </radfunc> |
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| 48 | </vps> |
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| 49 | <vps |
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| 50 | principal-n="3" |
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| 51 | l="1" |
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| 52 | cutoff=" 1.30000000000" |
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| 53 | occupation=" 6.00000000000" |
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| 54 | spin="-1" |
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| 55 | > |
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| 56 | <radfunc> |
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| 57 | <data> |
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| 58 | -0.498621054540E-04 -0.100351398985E-03 -0.151475769648E-03 -0.203243205728E-03 |
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| 59 | -0.255661795995E-03 -0.308739730957E-03 -0.362485304152E-03 -0.416906913432E-03 |
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| 60 | </data> |
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| 61 | </radfunc> |
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| 62 | </vps> |
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| 63 | <vps |
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| 64 | principal-n="3" |
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| 65 | l="2" |
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| 66 | cutoff=" 1.30000000000" |
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| 67 | occupation=" 2.00000000000" |
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| 68 | spin="-1" |
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| 69 | > |
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| 70 | <radfunc> |
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| 71 | <data> |
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| 72 | -0.864406179730E-04 -0.173968525070E-03 -0.262597397705E-03 -0.352341084318E-03 |
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| 73 | -0.443213607544E-03 -0.535229166399E-03 -0.628402138500E-03 -0.722747082314E-03 |
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| 74 | </data> |
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| 75 | </radfunc> |
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| 76 | </vps> |
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| 77 | <vps |
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| 78 | principal-n="4" |
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| 79 | l="3" |
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| 80 | cutoff=" 1.98000000000" |
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| 81 | occupation=" 0.00000000000" |
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| 82 | spin="-1" |
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| 83 | > |
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| 84 | <radfunc> |
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| 85 | <data> |
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| 86 | -0.469203541965E-04 -0.944308937944E-04 -0.142539042412E-03 -0.191252317045E-03 |
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| 87 | -0.240578329241E-03 -0.290524786291E-03 -0.341099492429E-03 -0.392310350056E-03 |
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| 88 | </data> |
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| 89 | </radfunc> |
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| 90 | </vps> |
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| 91 | <vps |
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| 92 | principal-n="3" |
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| 93 | l="1" |
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| 94 | cutoff=" 1.30000000000" |
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| 95 | occupation=" 6.00000000000" |
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| 96 | spin="+1" |
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| 97 | > |
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| 98 | <radfunc> |
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| 99 | <grid |
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| 100 | type="log" |
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| 101 | units="bohr" |
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| 102 | scale=" 0.888E-03" |
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| 103 | step=" 4545.0000E-01" |
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| 104 | npts="8" |
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| 105 | /> |
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| 106 | <data> |
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| 107 | 0.277250403619E-06 0.557988188005E-06 0.842257219008E-06 0.113010191424E-05 |
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| 108 | 0.142156725002E-05 0.171669876841E-05 0.201554258430E-05 0.231814539264E-05 |
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| 109 | </data> |
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| 110 | </radfunc> |
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| 111 | </vps> |
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| 112 | <vps |
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| 113 | principal-n="3" |
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| 114 | l="2" |
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| 115 | cutoff=" 1.30000000000" |
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| 116 | occupation=" 2.00000000000" |
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| 117 | spin="+1" |
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| 118 | > |
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| 119 | <radfunc> |
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| 120 | <data> |
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| 121 | 0.369459072892E-07 0.743565368829E-07 0.112237734268E-06 0.150595418459E-06 |
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| 122 | 0.189435582921E-06 0.228764296510E-06 0.268587704417E-06 0.308912029131E-06 |
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| 123 | </data> |
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| 124 | </radfunc> |
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| 125 | </vps> |
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| 126 | <vps |
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| 127 | principal-n="4" |
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| 128 | l="3" |
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| 129 | cutoff=" 1.98000000000" |
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| 130 | occupation=" 0.00000000000" |
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| 131 | spin="+1" |
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| 132 | > |
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| 133 | <radfunc> |
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| 134 | <data> |
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| 135 | 0.108684130278E-07 0.218735338622E-07 0.330170820757E-07 0.443007988704E-07 |
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| 136 | 0.557264473500E-07 0.672958127953E-07 0.790107029432E-07 0.908729482692E-07 |
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| 137 | </data> |
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| 138 | </radfunc> |
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| 139 | </vps> |
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| 140 | </semilocal> |
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| 141 | <valence-charge> |
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| 142 | <radfunc> |
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| 143 | <data> |
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| 144 | 0.770415732749E-11 0.312054737246E-10 0.711001067937E-10 0.128001774477E-09 |
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| 145 | 0.202542230650E-09 0.295371753147E-09 0.407159644529E-09 0.538594745943E-09 |
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| 146 | </data> |
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| 147 | </radfunc> |
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| 148 | </valence-charge> |
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| 149 | <pseudocore-charge> |
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| 150 | <radfunc> |
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| 151 | <grid |
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| 152 | type="log" |
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| 153 | units="bohr" |
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| 154 | scale=" 0.888E-03" |
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| 155 | step=" 4545.0000E-01" |
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| 156 | npts="8" |
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| 157 | /> |
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| 158 | <data> |
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| 159 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
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| 160 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
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| 161 | </data> |
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| 162 | </radfunc> |
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| 163 | </pseudocore-charge> |
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| 164 | </pseudo> |
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