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pseudo.xml in vendors/XMLF90/current/doc/Examples/xpath – NEMO

source: vendors/XMLF90/current/doc/Examples/xpath/pseudo.xml @ 1967

Last change on this file since 1967 was 1967, checked in by flavoni, 14 years ago

importing XMLF90 vendor
File size: 3.4 KB
Line 
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>
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