parameters
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
CASTEP log |
id |
parameters |
name |
CASTEP parameter section |
pattern |
\s*\*{10,}\s*Title.* |
pattern2 |
\s*\*{10,}\s*General\sParameters.* |
endPattern |
\s*\*{60,}\s* |
endPattern2 |
~ |
xml:base |
parameters/parameters.xml |
Input
************************************ Title ************************************
CASTEP calculation from Materials Studio
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : Si_51688.check
type of calculation : geometry optimization
stress calculation : on
density difference calculation : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis : on
polarisation (Berry phase) analysis : off
molecular orbital projected DOS : off
deltaSCF calculation : off
unlimited duration calculation
timing information : on
memory usage estimate : on
write extra output files : on
write final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : on
write OTFG pseudopotential files : on
write electrostatic potential file : on
write bands file : on
checkpoint writing : both castep_bin and check files
output length unit : A
output mass unit : amu
output time unit : ps
output charge unit : e
output spin unit : hbar/2
output energy unit : eV
output force unit : eV/A
output velocity unit : A/ps
output pressure unit : GPa
output inv_length unit : 1/A
output frequency unit : cm-1
output force constant unit : eV/A**2
output volume unit : A**3
output IR intensity unit : (D/A)**2/amu
output dipole unit : D
output efield unit : eV/A/e
output entropy unit : J/mol/K
output efield chi2 unit : pm/V
wavefunctions paging : none
random number generator seed : randomised (203424294)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
*********************** Exchange-Correlation Parameters ***********************
using functional : Perdew Burke Ernzerhof
relativistic treatment : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off
...
*******************************************************************************
Output text
1<comment class="example.output" id="parameters">
2 <module cmlx:templateRef="parameters">
3 <scalar dataType="xsd:string" dictRef="cc:title">CASTEP calculation from Materials Studio</scalar>
4 <parameter title="general">
5 <scalar dataType="xsd:string" dictRef="x:label">output verbosity</scalar>
6 <scalar dataType="xsd:string" dictRef="x:value">normal (1)</scalar>
7 </parameter>
8 <parameter title="general">
9 <scalar dataType="xsd:string" dictRef="x:label">continuing from</scalar>
10 <scalar dataType="xsd:string" dictRef="x:value">Si_51688_BandStr.check</scalar>
11 </parameter>
12 <parameter title="general">
13 <scalar dataType="xsd:string" dictRef="x:label">write checkpoint data to</scalar>
14 <scalar dataType="xsd:string" dictRef="x:value">Si_51688_BandStr.check</scalar>
15 </parameter>
16 <parameter title="general">
17 <scalar dataType="xsd:string" dictRef="x:label">type of calculation</scalar>
18 <scalar dataType="xsd:string" dictRef="x:value">Electronic Spectroscopy</scalar>
19 </parameter>
20 <parameter title="general">
21 <scalar dataType="xsd:string" dictRef="x:label">stress calculation</scalar>
22 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
23 </parameter>
24 <parameter title="general">
25 <scalar dataType="xsd:string" dictRef="x:label">density difference calculation</scalar>
26 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
27 </parameter>
28 <parameter title="general">
29 <scalar dataType="xsd:string" dictRef="x:label">electron localisation func (ELF) calculation</scalar>
30 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
31 </parameter>
32 <parameter title="general">
33 <scalar dataType="xsd:string" dictRef="x:label">Hirshfeld analysis</scalar>
34 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
35 </parameter>
36 <parameter title="general">
37 <scalar dataType="xsd:string" dictRef="x:label">polarisation (Berry phase) analysis</scalar>
38 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
39 </parameter>
40 <parameter title="general">
41 <scalar dataType="xsd:string" dictRef="x:label">molecular orbital projected DOS</scalar>
42 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
43 </parameter>
44 <parameter title="general">
45 <scalar dataType="xsd:string" dictRef="x:label">deltaSCF calculation</scalar>
46 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
47 </parameter>
48 <parameter title="general">
49 <scalar dataType="xsd:string" dictRef="x:label">timing information</scalar>
50 <scalar dataType="xsd:string" dictRef="x:value">on</scalar>
51 </parameter>
52 <parameter title="general">
53 <scalar dataType="xsd:string" dictRef="x:label">memory usage estimate</scalar>
54 <scalar dataType="xsd:string" dictRef="x:value">on</scalar>
55 </parameter>
56 <parameter title="general">
57 <scalar dataType="xsd:string" dictRef="x:label">write extra output files</scalar>
58 <scalar dataType="xsd:string" dictRef="x:value">on</scalar>
59 </parameter>
60 <parameter title="general">
61 <scalar dataType="xsd:string" dictRef="x:label">write final potential to formatted file</scalar>
62 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
63 </parameter>
64 <parameter title="general">
65 <scalar dataType="xsd:string" dictRef="x:label">write final density to formatted file</scalar>
66 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
67 </parameter>
68 <parameter title="general">
69 <scalar dataType="xsd:string" dictRef="x:label">write BibTeX reference list</scalar>
70 <scalar dataType="xsd:string" dictRef="x:value">on</scalar>
71 </parameter>
72 <parameter title="general">
73 <scalar dataType="xsd:string" dictRef="x:label">write OTFG pseudopotential files</scalar>
74 <scalar dataType="xsd:string" dictRef="x:value">on</scalar>
75 </parameter>
76 <parameter title="general">
77 <scalar dataType="xsd:string" dictRef="x:label">write electrostatic potential file</scalar>
78 <scalar dataType="xsd:string" dictRef="x:value">on</scalar>
79 </parameter>
80 <parameter title="general">
81 <scalar dataType="xsd:string" dictRef="x:label">write bands file</scalar>
82 <scalar dataType="xsd:string" dictRef="x:value">on</scalar>
83 </parameter>
84 <parameter title="general">
85 <scalar dataType="xsd:string" dictRef="x:label">checkpoint writing</scalar>
86 <scalar dataType="xsd:string" dictRef="x:value">both castep_bin and check files</scalar>
87 </parameter>
88 <parameter title="general">
89 <scalar dataType="xsd:string" dictRef="x:label">wavefunctions paging</scalar>
90 <scalar dataType="xsd:string" dictRef="x:value">none</scalar>
91 </parameter>
92 <parameter title="general">
93 <scalar dataType="xsd:string" dictRef="x:label">random number generator seed</scalar>
94 <scalar dataType="xsd:string" dictRef="x:value">203424294</scalar>
95 </parameter>
96 <parameter title="general">
97 <scalar dataType="xsd:string" dictRef="x:label">data distribution</scalar>
98 <scalar dataType="xsd:string" dictRef="x:value">optimal for this architecture</scalar>
99 </parameter>
100 <parameter title="general">
101 <scalar dataType="xsd:string" dictRef="x:label">optimization strategy</scalar>
102 <scalar dataType="xsd:string" dictRef="x:value">balance speed and memory</scalar>
103 </parameter>
104 <parameter title="exchange.correlation">
105 <scalar dataType="xsd:string" dictRef="x:label">using functional</scalar>
106 <scalar dataType="xsd:string" dictRef="x:value">Perdew Burke Ernzerhof</scalar>
107 </parameter>
108 <parameter title="exchange.correlation">
109 <scalar dataType="xsd:string" dictRef="x:label">relativistic treatment</scalar>
110 <scalar dataType="xsd:string" dictRef="x:value">Koelling-Harmon</scalar>
111 </parameter>
112 <parameter title="exchange.correlation">
113 <scalar dataType="xsd:string" dictRef="x:label">DFT+D: Semi-empirical dispersion correction</scalar>
114 <scalar dataType="xsd:string" dictRef="x:value"> off</scalar>
115 </parameter>
116 <parameter title="pseudopotential">
117 <scalar dataType="xsd:string" dictRef="x:label">pseudopotential representation</scalar>
118 <scalar dataType="xsd:string" dictRef="x:value">reciprocal space</scalar>
119 </parameter>
120 <parameter title="pseudopotential">
121 <scalar dataType="xsd:string" dictRef="x:label"><beta|phi> representation</scalar>
122 <scalar dataType="xsd:string" dictRef="x:value">reciprocal space</scalar>
123 </parameter>
124 <parameter title="pseudopotential">
125 <scalar dataType="xsd:string" dictRef="x:label">spin-orbit coupling</scalar>
126 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
127 </parameter>
128 <parameter title="basis.set">
129 <scalar dataType="xsd:string" dictRef="x:label">plane wave basis set cut-off</scalar>
130 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">136.1000</scalar>
131 </parameter>
132 <parameter title="basis.set">
133 <scalar dataType="xsd:string" dictRef="x:label">size of standard grid</scalar>
134 <scalar dataType="xsd:string" dictRef="x:value">2.0000</scalar>
135 </parameter>
136 <parameter title="basis.set">
137 <scalar dataType="xsd:string" dictRef="x:label">size of fine gmax</scalar>
138 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:reciprocalAngstrom">11.9536</scalar>
139 </parameter>
140 <parameter title="basis.set">
141 <scalar dataType="xsd:string" dictRef="x:label">largest prime factor in FFT</scalar>
142 <scalar dataType="xsd:string" dictRef="x:value">5</scalar>
143 </parameter>
144 <parameter title="basis.set">
145 <scalar dataType="xsd:string" dictRef="x:label">finite basis set correction</scalar>
146 <scalar dataType="xsd:string" dictRef="x:value">automatic</scalar>
147 </parameter>
148 <parameter title="basis.set">
149 <scalar dataType="xsd:string" dictRef="x:label">number of sample energies</scalar>
150 <scalar dataType="xsd:string" dictRef="x:value">3</scalar>
151 </parameter>
152 <parameter title="basis.set">
153 <scalar dataType="xsd:string" dictRef="x:label">sample spacing</scalar>
154 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">5.0000</scalar>
155 </parameter>
156 <parameter title="electronic">
157 <scalar dataType="xsd:string" dictRef="x:label">number of electrons</scalar>
158 <scalar dataType="xsd:string" dictRef="x:value">32.00</scalar>
159 </parameter>
160 <parameter title="electronic">
161 <scalar dataType="xsd:string" dictRef="x:label">net charge of system</scalar>
162 <scalar dataType="xsd:string" dictRef="x:value">0.000</scalar>
163 </parameter>
164 <parameter title="electronic">
165 <scalar dataType="xsd:string" dictRef="x:label">net spin of system</scalar>
166 <scalar dataType="xsd:string" dictRef="x:value">0.000</scalar>
167 </parameter>
168 <parameter title="electronic">
169 <scalar dataType="xsd:string" dictRef="x:label">number of up spins</scalar>
170 <scalar dataType="xsd:string" dictRef="x:value">16.00</scalar>
171 </parameter>
172 <parameter title="electronic">
173 <scalar dataType="xsd:string" dictRef="x:label">number of down spins</scalar>
174 <scalar dataType="xsd:string" dictRef="x:value">16.00</scalar>
175 </parameter>
176 <parameter title="electronic">
177 <scalar dataType="xsd:string" dictRef="x:label">number of bands</scalar>
178 <scalar dataType="xsd:string" dictRef="x:value">26</scalar>
179 </parameter>
180 <parameter title="electronic.minimization">
181 <scalar dataType="xsd:string" dictRef="x:label">Method</scalar>
182 <scalar dataType="xsd:string" dictRef="x:value">Treating system as metallic with density mixing treatment of electrons,</scalar>
183 </parameter>
184 <parameter title="electronic.minimization">
185 <scalar dataType="xsd:string" dictRef="x:label">and number of SD steps</scalar>
186 <scalar dataType="xsd:string" dictRef="x:value">1</scalar>
187 </parameter>
188 <parameter title="electronic.minimization">
189 <scalar dataType="xsd:string" dictRef="x:label">and number of CG steps</scalar>
190 <scalar dataType="xsd:string" dictRef="x:value">4</scalar>
191 </parameter>
192 <parameter title="electronic.minimization">
193 <scalar dataType="xsd:string" dictRef="x:label">total energy / atom convergence tol.</scalar>
194 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.5000E-06</scalar>
195 </parameter>
196 <parameter title="electronic.minimization">
197 <scalar dataType="xsd:string" dictRef="x:label">eigen-energy convergence tolerance</scalar>
198 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.1538E-06</scalar>
199 </parameter>
200 <parameter title="electronic.minimization">
201 <scalar dataType="xsd:string" dictRef="x:label">max force / atom convergence tol.</scalar>
202 <scalar dataType="xsd:string" dictRef="x:value">ignored</scalar>
203 </parameter>
204 <parameter title="electronic.minimization">
205 <scalar dataType="xsd:string" dictRef="x:label">convergence tolerance window</scalar>
206 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi2:cycle">3</scalar>
207 </parameter>
208 <parameter title="electronic.minimization">
209 <scalar dataType="xsd:string" dictRef="x:label">max. number of SCF cycles</scalar>
210 <scalar dataType="xsd:string" dictRef="x:value">100</scalar>
211 </parameter>
212 <parameter title="electronic.minimization">
213 <scalar dataType="xsd:string" dictRef="x:label">number of fixed-spin iterations</scalar>
214 <scalar dataType="xsd:string" dictRef="x:value">6</scalar>
215 </parameter>
216 <parameter title="electronic.minimization">
217 <scalar dataType="xsd:string" dictRef="x:label">smearing scheme</scalar>
218 <scalar dataType="xsd:string" dictRef="x:value">Gaussian</scalar>
219 </parameter>
220 <parameter title="electronic.minimization">
221 <scalar dataType="xsd:string" dictRef="x:label">smearing width</scalar>
222 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.1000</scalar>
223 </parameter>
224 <parameter title="electronic.minimization">
225 <scalar dataType="xsd:string" dictRef="x:label">Fermi energy convergence tolerance</scalar>
226 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.2721E-13</scalar>
227 </parameter>
228 <parameter title="electronic.minimization">
229 <scalar dataType="xsd:string" dictRef="x:label">periodic dipole correction</scalar>
230 <scalar dataType="xsd:string" dictRef="x:value">NONE</scalar>
231 </parameter>
232 <parameter title="density.mixing">
233 <scalar dataType="xsd:string" dictRef="x:label">density-mixing scheme</scalar>
234 <scalar dataType="xsd:string" dictRef="x:value">Pulay</scalar>
235 </parameter>
236 <parameter title="density.mixing">
237 <scalar dataType="xsd:string" dictRef="x:label">max. length of mixing history</scalar>
238 <scalar dataType="xsd:string" dictRef="x:value">10</scalar>
239 </parameter>
240 <parameter title="density.mixing">
241 <scalar dataType="xsd:string" dictRef="x:label">charge density mixing amplitude</scalar>
242 <scalar dataType="xsd:string" dictRef="x:value">0.1000</scalar>
243 </parameter>
244 <parameter title="density.mixing">
245 <scalar dataType="xsd:string" dictRef="x:label">spin density mixing amplitude</scalar>
246 <scalar dataType="xsd:string" dictRef="x:value">0.1000</scalar>
247 </parameter>
248 <parameter title="density.mixing">
249 <scalar dataType="xsd:string" dictRef="x:label">cut-off energy for mixing</scalar>
250 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">136.1</scalar>
251 </parameter>
252 <parameter title="density.mixing">
253 <scalar dataType="xsd:string" dictRef="x:label">charge density mixing g-vector</scalar>
254 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:reciprocalAngstrom">0.2000</scalar>
255 </parameter>
256 <parameter title="density.mixing">
257 <scalar dataType="xsd:string" dictRef="x:label">spin density mixing g-vector</scalar>
258 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:reciprocalAngstrom">0.2000</scalar>
259 </parameter>
260 <parameter title="electronic.spectroscopy">
261 <scalar dataType="xsd:string" dictRef="x:label">electronic spectroscopy with theory level</scalar>
262 <scalar dataType="xsd:string" dictRef="x:value">DFT</scalar>
263 </parameter>
264 <parameter title="electronic.spectroscopy">
265 <scalar dataType="xsd:string" dictRef="x:label">spectroscopy calculation</scalar>
266 <scalar dataType="xsd:string" dictRef="x:value">band structure</scalar>
267 </parameter>
268 <parameter title="electronic.spectroscopy">
269 <scalar dataType="xsd:string" dictRef="x:label">max. number of iterations</scalar>
270 <scalar dataType="xsd:string" dictRef="x:value">60</scalar>
271 </parameter>
272 <parameter title="electronic.spectroscopy">
273 <scalar dataType="xsd:string" dictRef="x:label">max. steps per iteration</scalar>
274 <scalar dataType="xsd:string" dictRef="x:value">5</scalar>
275 </parameter>
276 <parameter title="electronic.spectroscopy">
277 <scalar dataType="xsd:string" dictRef="x:label">number of bands / k-point</scalar>
278 <scalar dataType="xsd:string" dictRef="x:value">43</scalar>
279 </parameter>
280 <parameter title="electronic.spectroscopy">
281 <scalar dataType="xsd:string" dictRef="x:label">band convergence tolerance</scalar>
282 <scalar dataType="xsd:string" dictRef="x:value" units="nonsi:electronvolt">0.1000E-04</scalar>
283 </parameter>
284 <parameter title="electronic.spectroscopy">
285 <scalar dataType="xsd:string" dictRef="x:label">write orbitals file</scalar>
286 <scalar dataType="xsd:string" dictRef="x:value">off</scalar>
287 </parameter>
288 <map id="output.units">
289 <link from="length" to="A" />
290 <link from="mass" to="amu" />
291 <link from="time" to="ps" />
292 <link from="charge" to="e" />
293 <link from="spin" to="hbar/2" />
294 <link from="energy" to="eV" />
295 <link from="force" to="eV/A" />
296 <link from="velocity" to="A/ps" />
297 <link from="pressure" to="GPa" />
298 <link from="inv_length" to="1/A" />
299 <link from="frequency" to="cm-1" />
300 <link from="force constant" to="eV/A**2" />
301 <link from="volume" to="A**3" />
302 <link from="IR intensity" to="(D/A)**2/amu" />
303 <link from="dipole" to="D" />
304 <link from="efield" to="eV/A/e" />
305 <link from="entropy" to="J/mol/K" />
306 <link from="efield chi2" to="pm/V" />
307 </map>
308 </module>
309 </comment>
Template definition
1<templateList> <template id="title" pattern="\s*\*{10,}\s*Title.*" endPattern="\s*" endPattern2="\s*\*{10,}.*" endOffset="0"> <record /> <record>{X, cc:title}</record> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:title']" repeat="2" />
2 </template> <template id="general" pattern="\s*\*{10,}\s*\w+.*" endPattern="\s*$\s*\*{10,}.*" endPattern2="~" endOffset="0" repeat="*"> <record>\s*\*{10,}\s*{X,ca:parameter.type}\sParameters.*</record> <record repeat="1" /> <templateList> <template id="parameters" pattern="\s*((?!output.+\s+unit).)*:\s+\w+((?!\s\s\s\S+).)*" endPattern=".*" endPattern2="~" repeat="*"> <record id="parameter" name="parameter" repeat="*">{X,x:label}\s*:{X, x:value}</record> <transform process="addChild" xpath=".//cml:list[cml:scalar]" elementName="cml:parameter" /> <transform process="moveRelative" xpath=".//cml:scalar" to="following-sibling::cml:parameter" /> <transform process="move" xpath=".//cml:parameter" to="." /> <transform process="delete" xpath=".//cml:list" />
3 </template> <template id="parameters" pattern="\s*((?!output.+\s+unit).)*:\s+\w+.*\s\s\s\S+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="parameter" name="parameter">{X,x:label}\s*:{X, x:value}{A,ca:units}</record> <transform process="addChild" xpath=".//cml:list[cml:scalar]" elementName="cml:parameter" /> <transform process="moveRelative" xpath=".//cml:scalar" to="following-sibling::cml:parameter" /> <transform process="move" xpath=".//cml:parameter" to="." /> <transform process="delete" xpath=".//cml:list" />
4 </template> <template id="units" pattern="\s*output.*unit.*" endPattern="\s*" endPattern2="~" repeat="*"> <record repeat="*">\s*output{X,x:label}unit\s*:{X,x:value}</record>
5 </template> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV']]" value="nonsi:electronvolt" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = '1/A']]" value="nonsi:reciprocalAngstrom" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'amu']]" value="nonsi2:amu" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'A']]" value="nonsi:angstrom" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'ps']]" value="nonsi:picoseconds" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'e']]" value="nonsi:elementaryCharge" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV/atom']]" value="nonsi2:electronvolt.atom-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'hbar/2']]" value="nonsi2:hbar.2-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV/A']]" value="nonsi2:ev.angstrom-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'A/ps']]" value="nonsi2:angstrom.picoseconds-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'GPa']]" value="nonsi2:gigapascal" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'cm-1']]" value="nonsi:cm-1" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'eV/A**2']]" value="nonsi2:electronvolt.angstrom-2" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'A**3']]" value="nonsi:angstrom3" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = '(D/A)**2/amu']]" value="nonsi2:debye.angstrom-1.2.amu" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'D']]" value="nonsi:debye" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'cycles']]" value="nonsi2:cycle" /> <transform process="addUnits" xpath="//cml:scalar[@dictRef='x:value' and following-sibling::cml:scalar[@dictRef='ca:units' and text() = 'steps']]" value="nonsi2:step" />
6 </templateList> <transform process="setValue" xpath=".//cml:scalar[@dictRef='ca:parameter.type']" value="$string(replace(lower-case(./text()), '\W+','.'))" /> <transform process="addAttribute" xpath=".//cml:parameter" name="title" value="$string(../../cml:list/cml:scalar[@dictRef='ca:parameter.type']/text())" />
7 </template>
8 </templateList>
9<transform process="setValue" xpath="//cml:parameter//cml:scalar[starts-with(text(),'Semi-empirical dispersion correction')]/preceding-sibling::cml:scalar" value="$string(concat(., ': Semi-empirical dispersion correction'))" />
10<transform process="setValue" xpath="//cml:parameter//cml:scalar[@dictRef='x:value' and starts-with(text(),'Semi-empirical dispersion correction')]" value="$string(substring-after(./text(), ':'))" />
11<transform process="delete" xpath=".//cml:parameter/cml:scalar[@dictRef='ca:units']" />
12<transform process="addMap" xpath="." id="output.units" from=".//cml:module[@cmlx:templateRef='units']//cml:scalar[@dictRef='x:label']" to=".//cml:module[@cmlx:templateRef='units']//cml:scalar[@dictRef='x:value']" />
13<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='units']" />
14<transform process="move" xpath=".//cml:module[@cmlx:templateRef='parameters']//cml:parameter" to="(.//cml:module[@cmlx:templateRef='parameters'])[1]" />
15<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='parameters']/cml:parameter" repeat="2" />
16<transform process="delete" xpath=".//cml:list" />
17<transform process="delete" xpath=".//cml:list" />
18<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='title']" />
19<transform process="delete" xpath=".//cml:module[count(*)=0]" />
20<transform process="delete" xpath=".//cml:module[count(*)=0]" />