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